(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

C20H28O4 — CID 10336876

IUPAC(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
SMILESC[C@]12C[C@@H](O)C(=O)[C@](C)(CO)[C@@H]1CC[C@@]1(C)c3cocc3CC[C@H]21
InChIInChI=1S/C20H28O4/c1-18-7-6-16-19(2,8-14(22)17(23)20(16,3)11-21)15(18)5-4-12-9-24-10-13(12)18/h9-10,14-16,21-22H,4-8,11H2,1-3H3/t14-,15+,16-,18+,19-,20-/m1/s1
InChIKeyIABIEQUOUAZLEJ-IVPKFJTLSA-N
MW332.44 g/mol
LogP2.85
Rot. Bonds1

About (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

(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 (PubChem CID 10336876) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10336876
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(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
SMILESC[C@]12C[C@@H](O)C(=O)[C@](C)(CO)[C@@H]1CC[C@@]1(C)c3cocc3CC[C@H]21
InChIInChI=1S/C20H28O4/c1-18-7-6-16-19(2,8-14(22)17(23)20(16,3)11-21)15(18)5-4-12-9-24-10-13(12)18/h9-10,14-16,21-22H,4-8,11H2,1-3H3/t14-,15+,16-,18+,19-,20-/m1/s1
InChIKeyIABIEQUOUAZLEJ-IVPKFJTLSA-N
XLogP2.85
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
[(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
(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
(4aS,6aR,6aS,6bR,8aR,9R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 162919038
[(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
[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
(1S,2S,4aR,10aS)-1,7-bis(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
CID 102586337
(1R,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
CID 3007308
(1S,4S,5S,9S,10S,12S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione
CID 134816443
(4R,4aR,6aS,6aS,6bR,8aS,11R,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 162866868

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C[C@@H](O)C(=O)[C@](C)(CO)[C@@H]1CC[C@@]1(C)c3cocc3CC[C@H]21.
What is the InChIKey of (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?
The InChIKey is IABIEQUOUAZLEJ-IVPKFJTLSA-N. The full InChI is InChI=1S/C20H28O4/c1-18-7-6-16-19(2,8-14(22)17(23)20(16,3)11-21)15(18)5-4-12-9-24-10-13(12)18/h9-10,14-16,21-22H,4-8,11H2,1-3H3/t14-,15+,16-,18+,19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 332.44 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10336876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).