(4S,4aR,7S,7aR,12bS)-7,9,10,11-tetrahydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one

C17H17NO6 — CID 21158690

IUPAC(4S,4aR,7S,7aR,12bS)-7,9,10,11-tetrahydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one
SMILESCN1CC[C@@]23c4c5c(O)c(O)c(O)c4C(=O)[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5
InChIInChI=1S/C17H17NO6/c1-18-5-4-17-6-2-3-7(19)16(17)24-15-9(17)8(11(20)10(6)18)12(21)13(22)14(15)23/h2-3,6-7,10,16,19,21-23H,4-5H2,1H3/t6-,7-,10-,16-,17-/m0/s1
InChIKeyXXCPBXGBFMNWRC-OMURYJMQSA-N
MW331.32 g/mol
LogP0.25
Rot. Bonds

About (4S,4aR,7S,7aR,12bS)-7,9,10,11-tetrahydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one

(4S,4aR,7S,7aR,12bS)-7,9,10,11-tetrahydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one (PubChem CID 21158690) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is (4S,4aR,7S,7aR,12bS)-7,9,10,11-tetrahydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one.

Molecular Properties

Compound Name(4S,4aR,7S,7aR,12bS)-7,9,10,11-tetrahydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one
PubChem CID21158690
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name(4S,4aR,7S,7aR,12bS)-7,9,10,11-tetrahydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one
SMILESCN1CC[C@@]23c4c5c(O)c(O)c(O)c4C(=O)[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5
InChIInChI=1S/C17H17NO6/c1-18-5-4-17-6-2-3-7(19)16(17)24-15-9(17)8(11(20)10(6)18)12(21)13(22)14(15)23/h2-3,6-7,10,16,19,21-23H,4-5H2,1H3/t6-,7-,10-,16-,17-/m0/s1
InChIKeyXXCPBXGBFMNWRC-OMURYJMQSA-N
XLogP0.25
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S,4aR,7S,7aR,12bS)-7,9,10,11-tetrahydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one with MolForge

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Related Compounds

(4S,4aR,7S,7aR,12bS)-7,9,11-trihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;sulfuric acid
CID 90024218
(4S,4aR,7S,7aS,12bR)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one
CID 124936719
(4S,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
CID 87105522
(4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5324287
(7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 11161935
(4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123662476
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;trihydrate;hydrochloride
CID 5492889
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9,11-triol
CID 18647916
[(4R,7S,12bS)-7-hydroxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 118245125
(4S,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 90685762
(7S,7aR)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrobromide
CID 24840157
bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid
CID 78387788

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,7S,7aR,12bS)-7,9,10,11-tetrahydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one?
The IUPAC name of (4S,4aR,7S,7aR,12bS)-7,9,10,11-tetrahydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one (CID 21158690) is (4S,4aR,7S,7aR,12bS)-7,9,10,11-tetrahydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one.
What is the SMILES notation for (4S,4aR,7S,7aR,12bS)-7,9,10,11-tetrahydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one?
The canonical SMILES for (4S,4aR,7S,7aR,12bS)-7,9,10,11-tetrahydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one is CN1CC[C@@]23c4c5c(O)c(O)c(O)c4C(=O)[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5.
What is the InChIKey of (4S,4aR,7S,7aR,12bS)-7,9,10,11-tetrahydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one?
The InChIKey is XXCPBXGBFMNWRC-OMURYJMQSA-N. The full InChI is InChI=1S/C17H17NO6/c1-18-5-4-17-6-2-3-7(19)16(17)24-15-9(17)8(11(20)10(6)18)12(21)13(22)14(15)23/h2-3,6-7,10,16,19,21-23H,4-5H2,1H3/t6-,7-,10-,16-,17-/m0/s1.
What are the key properties of (4S,4aR,7S,7aR,12bS)-7,9,10,11-tetrahydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one?
(4S,4aR,7S,7aR,12bS)-7,9,10,11-tetrahydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one has a molecular weight of 331.32 g/mol, XLogP of 0.25, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,7S,7aR,12bS)-7,9,10,11-tetrahydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one is sourced from PubChem (CID 21158690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).