(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C17H17NO5 — CID 153285877

IUPAC(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C=C(O)[C@@]3(O)[C@H]1C5
InChIInChI=1S/C17H17NO5/c1-18-5-4-16-13-8-2-3-9(19)14(13)23-15(16)10(20)7-12(21)17(16,22)11(18)6-8/h2-3,7,11,15,19,21-22H,4-6H2,1H3/t11-,15+,16+,17+/m1/s1
InChIKeyWDWDCVQTUOHJME-HSHDSVGOSA-N
MW315.32 g/mol
LogP0.41
Rot. Bonds

About (4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 153285877) has the molecular formula C17H17NO5 and a molecular weight of 315.32 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID153285877
Molecular FormulaC17H17NO5
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Name(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C=C(O)[C@@]3(O)[C@H]1C5
InChIInChI=1S/C17H17NO5/c1-18-5-4-16-13-8-2-3-9(19)14(13)23-15(16)10(20)7-12(21)17(16,22)11(18)6-8/h2-3,7,11,15,19,21-22H,4-6H2,1H3/t11-,15+,16+,17+/m1/s1
InChIKeyWDWDCVQTUOHJME-HSHDSVGOSA-N
XLogP0.41
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Related Compounds

4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59987889
(1S,2R,9R)-2,12-dihydroxy-5,18-dimethyl-6,10-dioxa-18-azahexacyclo[9.9.1.01,9.02,17.03,7.015,21]henicosa-3(7),4,11,13,15(21)-pentaen-8-one
CID 10450713
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,5-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118248663
(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70950653
(1S,2S,14R)-2,17-dihydroxy-23-methyl-15-oxa-23-azaheptacyclo[14.9.1.01,14.02,22.03,12.05,10.020,26]hexacosa-3,5,7,9,11,16,18,20(26)-octaen-13-one
CID 58782592
(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 140665547
(1S,2S,13R)-2,16-dihydroxy-22-methyl-14-oxa-4,22-diazaheptacyclo[13.9.1.01,13.02,21.03,11.05,10.019,25]pentacosa-3(11),5,7,9,15,17,19(25)-heptaen-12-one
CID 58782587
(7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 5479908
(1S,2S,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol
CID 15967563
(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-[(2-methylpropan-2-yl)oxy]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 129012978
(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
(4aS,7aR)-7-amino-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 145145877

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 153285877) is (4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C=C(O)[C@@]3(O)[C@H]1C5.
What is the InChIKey of (4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is WDWDCVQTUOHJME-HSHDSVGOSA-N. The full InChI is InChI=1S/C17H17NO5/c1-18-5-4-16-13-8-2-3-9(19)14(13)23-15(16)10(20)7-12(21)17(16,22)11(18)6-8/h2-3,7,11,15,19,21-22H,4-6H2,1H3/t11-,15+,16+,17+/m1/s1.
What are the key properties of (4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 315.32 g/mol, XLogP of 0.41, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 153285877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).