[(3bS,6S,7S,9aR)-7-acetyloxy-3b-(hydroxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate

C24H32O7 — CID 11796978

IUPAC[(3bS,6S,7S,9aR)-7-acetyloxy-3b-(hydroxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)C2CC[C@@]3(CO)c4cocc4CCC3[C@@]2(C)CC(=O)[C@H]1OC(C)=O
InChIInChI=1S/C24H32O7/c1-14(26)30-13-23(4)19-7-8-24(12-25)17-11-29-10-16(17)5-6-20(24)22(19,3)9-18(28)21(23)31-15(2)27/h10-11,19-21,25H,5-9,12-13H2,1-4H3/t19?,20?,21-,22+,23-,24-/m1/s1
InChIKeyKEJUHYOUZRBMDF-GHNNLAFXSA-N
MW432.51 g/mol
LogP2.96
Rot. Bonds4

About [(3bS,6S,7S,9aR)-7-acetyloxy-3b-(hydroxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate

[(3bS,6S,7S,9aR)-7-acetyloxy-3b-(hydroxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate (PubChem CID 11796978) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is [(3bS,6S,7S,9aR)-7-acetyloxy-3b-(hydroxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3bS,6S,7S,9aR)-7-acetyloxy-3b-(hydroxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate
PubChem CID11796978
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name[(3bS,6S,7S,9aR)-7-acetyloxy-3b-(hydroxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)C2CC[C@@]3(CO)c4cocc4CCC3[C@@]2(C)CC(=O)[C@H]1OC(C)=O
InChIInChI=1S/C24H32O7/c1-14(26)30-13-23(4)19-7-8-24(12-25)17-11-29-10-16(17)5-6-20(24)22(19,3)9-18(28)21(23)31-15(2)27/h10-11,19-21,25H,5-9,12-13H2,1-4H3/t19?,20?,21-,22+,23-,24-/m1/s1
InChIKeyKEJUHYOUZRBMDF-GHNNLAFXSA-N
XLogP2.96
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3bS,6S,7S,9aR)-7-acetyloxy-3b-(hydroxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate with MolForge

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Related Compounds

(3b,6,6,9a-tetramethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-yl) acetate
CID 163113531
[3b-(acetyloxymethyl)-8-hydroxy-6,9a-dimethyl-7-oxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate
CID 163107849
(3bS,5aR,6S,9aR,9bR)-8-hydroxy-3b,6-bis(hydroxymethyl)-6,9a-dimethyl-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-one
CID 163113758
(3bR,5aR,6S,7R,8S,9aR,9bR)-6-(hydroxymethyl)-3b,6,9a-trimethyl-5,5a,7,8,9,9b,10,11-octahydro-4H-naphtho[2,1-e][2]benzofuran-7,8-diol
CID 163114085
(3bR,5aR,6S,8R,9aR,9bR)-8-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-4,5,5a,8,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-one
CID 10336876
[(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-10-acetyloxy-16-fluoro-4,5,9,13,19,20-hexamethyl-11,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate
CID 127030067
8-hydroxy-3b,6,6,9a-tetramethyl-4,5,5a,8,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-one
CID 163114633
[(1R,2R,4aR,5R)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 86578441
[(3bR,5aR,6S,9aR,9bR)-3b,5a,6,9a-tetramethyl-4,5,7,8,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methanol
CID 71762133
10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 4529703
(6,9-diacetyloxy-7,8-dihydroxy-5a,9b-dimethyl-3b,4,5,6,9,9a,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl) acetate
CID 163195934
10-acetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 85400193

Frequently Asked Questions

What is the IUPAC name of [(3bS,6S,7S,9aR)-7-acetyloxy-3b-(hydroxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate?
The IUPAC name of [(3bS,6S,7S,9aR)-7-acetyloxy-3b-(hydroxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate (CID 11796978) is [(3bS,6S,7S,9aR)-7-acetyloxy-3b-(hydroxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate.
What is the SMILES notation for [(3bS,6S,7S,9aR)-7-acetyloxy-3b-(hydroxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate?
The canonical SMILES for [(3bS,6S,7S,9aR)-7-acetyloxy-3b-(hydroxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate is CC(=O)OC[C@]1(C)C2CC[C@@]3(CO)c4cocc4CCC3[C@@]2(C)CC(=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3bS,6S,7S,9aR)-7-acetyloxy-3b-(hydroxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate?
The InChIKey is KEJUHYOUZRBMDF-GHNNLAFXSA-N. The full InChI is InChI=1S/C24H32O7/c1-14(26)30-13-23(4)19-7-8-24(12-25)17-11-29-10-16(17)5-6-20(24)22(19,3)9-18(28)21(23)31-15(2)27/h10-11,19-21,25H,5-9,12-13H2,1-4H3/t19?,20?,21-,22+,23-,24-/m1/s1.
What are the key properties of [(3bS,6S,7S,9aR)-7-acetyloxy-3b-(hydroxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate?
[(3bS,6S,7S,9aR)-7-acetyloxy-3b-(hydroxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate has a molecular weight of 432.51 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3bS,6S,7S,9aR)-7-acetyloxy-3b-(hydroxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate is sourced from PubChem (CID 11796978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).