(4R,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4'R,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepine-3,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol;[2-(hydroxymethyl)cyclohexyl]methanol

C52H72N2O11 — CID 157180338

IUPAC(4R,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4'R,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepine-3,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol;[2-(hydroxymethyl)cyclohexyl]methanol
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CCC4(O)[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C4(CCC5(O)[C@@H](C2)N(C)CC[C@]315)OCC1CCCCC1CO4.OCC1CCCCC1CO
InChIInChI=1S/C26H35NO5.C18H21NO4.C8H16O2/c1-27-12-11-24-21-16-7-8-19(29-2)22(21)32-23(24)26(10-9-25(24,28)20(27)13-16)30-14-17-5-3-4-6-18(17)15-31-26;1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;9-5-7-3-1-2-4-8(7)6-10/h7-8,17-18,20,23,28H,3-6,9-15H2,1-2H3;3-4,13,16,21H,5-9H2,1-2H3;7-10H,1-6H2/t17?,18?,20-,23-,24+,25?,26?;13-,16+,17+,18?;/m11./s1
InChIKeyAOMPBCNGQPCMDU-RPIYVQAZSA-N
MW901.15 g/mol
LogP4.85
Rot. Bonds4

About (4R,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4'R,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepine-3,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol;[2-(hydroxymethyl)cyclohexyl]methanol

(4R,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4'R,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepine-3,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol;[2-(hydroxymethyl)cyclohexyl]methanol (PubChem CID 157180338) has the molecular formula C52H72N2O11 and a molecular weight of 901.15 g/mol. Its IUPAC name is (4R,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4'R,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepine-3,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol;[2-(hydroxymethyl)cyclohexyl]methanol.

Molecular Properties

Compound Name(4R,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4'R,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepine-3,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol;[2-(hydroxymethyl)cyclohexyl]methanol
PubChem CID157180338
Molecular FormulaC52H72N2O11
Molecular Weight901.15 g/mol
Exact Mass900.51
IUPAC Name(4R,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4'R,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepine-3,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol;[2-(hydroxymethyl)cyclohexyl]methanol
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CCC4(O)[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C4(CCC5(O)[C@@H](C2)N(C)CC[C@]315)OCC1CCCCC1CO4.OCC1CCCCC1CO
InChIInChI=1S/C26H35NO5.C18H21NO4.C8H16O2/c1-27-12-11-24-21-16-7-8-19(29-2)22(21)32-23(24)26(10-9-25(24,28)20(27)13-16)30-14-17-5-3-4-6-18(17)15-31-26;1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;9-5-7-3-1-2-4-8(7)6-10/h7-8,17-18,20,23,28H,3-6,9-15H2,1-2H3;3-4,13,16,21H,5-9H2,1-2H3;7-10H,1-6H2/t17?,18?,20-,23-,24+,25?,26?;13-,16+,17+,18?;/m11./s1
InChIKeyAOMPBCNGQPCMDU-RPIYVQAZSA-N
XLogP4.85
TPSA159.85 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.15
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (4R,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4'R,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepine-3,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol;[2-(hydroxymethyl)cyclohexyl]methanol with MolForge

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Related Compounds

(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;cyclohexane-1,2-diol
CID 121267357
(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methanol
CID 160623586
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67005067
(4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 90352740
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-aminopropanoic acid
CID 161198004
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hexanoic acid
CID 174859174
[(4S,4aR,7aS,12bR)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl carbonate
CID 121338092
(4R,4aS,12bS)-9-bromo-4a-hydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57136566
(4R,4aS,7aR,12bS)-9-fluoro-4a-hydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 46852831

Frequently Asked Questions

What is the IUPAC name of (4R,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4'R,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepine-3,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol;[2-(hydroxymethyl)cyclohexyl]methanol?
The IUPAC name of (4R,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4'R,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepine-3,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol;[2-(hydroxymethyl)cyclohexyl]methanol (CID 157180338) is (4R,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4'R,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepine-3,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol;[2-(hydroxymethyl)cyclohexyl]methanol.
What is the SMILES notation for (4R,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4'R,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepine-3,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol;[2-(hydroxymethyl)cyclohexyl]methanol?
The canonical SMILES for (4R,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4'R,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepine-3,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol;[2-(hydroxymethyl)cyclohexyl]methanol is COc1ccc2c3c1O[C@H]1C(=O)CCC4(O)[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C4(CCC5(O)[C@@H](C2)N(C)CC[C@]315)OCC1CCCCC1CO4.OCC1CCCCC1CO.
What is the InChIKey of (4R,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4'R,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepine-3,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol;[2-(hydroxymethyl)cyclohexyl]methanol?
The InChIKey is AOMPBCNGQPCMDU-RPIYVQAZSA-N. The full InChI is InChI=1S/C26H35NO5.C18H21NO4.C8H16O2/c1-27-12-11-24-21-16-7-8-19(29-2)22(21)32-23(24)26(10-9-25(24,28)20(27)13-16)30-14-17-5-3-4-6-18(17)15-31-26;1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;9-5-7-3-1-2-4-8(7)6-10/h7-8,17-18,20,23,28H,3-6,9-15H2,1-2H3;3-4,13,16,21H,5-9H2,1-2H3;7-10H,1-6H2/t17?,18?,20-,23-,24+,25?,26?;13-,16+,17+,18?;/m11./s1.
What are the key properties of (4R,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4'R,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepine-3,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol;[2-(hydroxymethyl)cyclohexyl]methanol?
(4R,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4'R,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepine-3,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol;[2-(hydroxymethyl)cyclohexyl]methanol has a molecular weight of 901.15 g/mol, XLogP of 4.85, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4'R,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepine-3,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol;[2-(hydroxymethyl)cyclohexyl]methanol is sourced from PubChem (CID 157180338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).