(7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline

C26H33NO3 — CID 144657625

IUPAC(7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline
SMILESCOC1CCC2C(C)N(C)CCC23c2c(C)ccc(OCc4ccccc4)c2O[C@@H]13
InChIInChI=1S/C26H33NO3/c1-17-10-12-21(29-16-19-8-6-5-7-9-19)24-23(17)26-14-15-27(3)18(2)20(26)11-13-22(28-4)25(26)30-24/h5-10,12,18,20,22,25H,11,13-16H2,1-4H3/t18?,20?,22?,25-,26?/m0/s1
InChIKeyFKAFDEVZOFXZPN-QINWVKCUSA-N
MW407.55 g/mol
LogP4.72
Rot. Bonds4

About (7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline

(7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline (PubChem CID 144657625) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is (7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline
PubChem CID144657625
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name(7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline
SMILESCOC1CCC2C(C)N(C)CCC23c2c(C)ccc(OCc4ccccc4)c2O[C@@H]13
InChIInChI=1S/C26H33NO3/c1-17-10-12-21(29-16-19-8-6-5-7-9-19)24-23(17)26-14-15-27(3)18(2)20(26)11-13-22(28-4)25(26)30-24/h5-10,12,18,20,22,25H,11,13-16H2,1-4H3/t18?,20?,22?,25-,26?/m0/s1
InChIKeyFKAFDEVZOFXZPN-QINWVKCUSA-N
XLogP4.72
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline with MolForge

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Launch Full Analysis

Related Compounds

(7aR)-7,9-dimethoxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline;cyclopropanethiol;ethane;ethylbenzene
CID 143934449
acetylene;(8R,14R)-4,5,9,20-tetramethyl-17-phenylmethoxy-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-triene
CID 144582137
acetylene;(6R,7aR)-7-methoxy-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonitrile
CID 144657628
(4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 20833992
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methoxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 68812409
(4R,7R,7aR,12bS)-7-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 169442799
(4R,4aR,7S,7aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;propanoic acid
CID 175409669
(4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one
CID 129141483
N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
CID 69314306
(14R)-4,5,9,20-tetramethyl-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-trien-17-ol
CID 144582107
(4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]
CID 129172721
(4S,7aS,12bR)-7-fluoro-9-methoxy-3-(1-phenylpropan-2-yl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 138720033

Frequently Asked Questions

What is the IUPAC name of (7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline?
The IUPAC name of (7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline (CID 144657625) is (7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline?
The canonical SMILES for (7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline is COC1CCC2C(C)N(C)CCC23c2c(C)ccc(OCc4ccccc4)c2O[C@@H]13.
What is the InChIKey of (7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline?
The InChIKey is FKAFDEVZOFXZPN-QINWVKCUSA-N. The full InChI is InChI=1S/C26H33NO3/c1-17-10-12-21(29-16-19-8-6-5-7-9-19)24-23(17)26-14-15-27(3)18(2)20(26)11-13-22(28-4)25(26)30-24/h5-10,12,18,20,22,25H,11,13-16H2,1-4H3/t18?,20?,22?,25-,26?/m0/s1.
What are the key properties of (7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline?
(7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline has a molecular weight of 407.55 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 144657625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).