(3bR,5aR,6S,9aR,9bR)-1-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][2]benzofuran-3-one

C20H30O4 — CID 10544718

IUPAC(3bR,5aR,6S,9aR,9bR)-1-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][2]benzofuran-3-one
SMILESC[C@]1(CO)CCC[C@]2(C)[C@H]3CCC4=C(C(=O)OC4O)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H30O4/c1-18(11-21)8-4-9-19(2)13(18)7-10-20(3)14(19)6-5-12-15(20)17(23)24-16(12)22/h13-14,16,21-22H,4-11H2,1-3H3/t13-,14+,16?,18+,19-,20+/m0/s1
InChIKeyZWAYWLSUNDGJQQ-HIEBMENASA-N
MW334.46 g/mol
LogP3.17
Rot. Bonds1

About (3bR,5aR,6S,9aR,9bR)-1-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][2]benzofuran-3-one

(3bR,5aR,6S,9aR,9bR)-1-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][2]benzofuran-3-one (PubChem CID 10544718) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (3bR,5aR,6S,9aR,9bR)-1-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][2]benzofuran-3-one.

Molecular Properties

Compound Name(3bR,5aR,6S,9aR,9bR)-1-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][2]benzofuran-3-one
PubChem CID10544718
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(3bR,5aR,6S,9aR,9bR)-1-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][2]benzofuran-3-one
SMILESC[C@]1(CO)CCC[C@]2(C)[C@H]3CCC4=C(C(=O)OC4O)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H30O4/c1-18(11-21)8-4-9-19(2)13(18)7-10-20(3)14(19)6-5-12-15(20)17(23)24-16(12)22/h13-14,16,21-22H,4-11H2,1-3H3/t13-,14+,16?,18+,19-,20+/m0/s1
InChIKeyZWAYWLSUNDGJQQ-HIEBMENASA-N
XLogP3.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3bR,5aR,6S,9aR,9bR)-1-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][2]benzofuran-3-one with MolForge

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Related Compounds

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CID 134838383
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[5-[(3-ethenyl-2,3-dimethyloxiran-2-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
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(1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione
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(1R,4S,5R,9S,10S,13S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-13-ol
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CID 162844117

Frequently Asked Questions

What is the IUPAC name of (3bR,5aR,6S,9aR,9bR)-1-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][2]benzofuran-3-one?
The IUPAC name of (3bR,5aR,6S,9aR,9bR)-1-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][2]benzofuran-3-one (CID 10544718) is (3bR,5aR,6S,9aR,9bR)-1-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][2]benzofuran-3-one.
What is the SMILES notation for (3bR,5aR,6S,9aR,9bR)-1-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][2]benzofuran-3-one?
The canonical SMILES for (3bR,5aR,6S,9aR,9bR)-1-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][2]benzofuran-3-one is C[C@]1(CO)CCC[C@]2(C)[C@H]3CCC4=C(C(=O)OC4O)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (3bR,5aR,6S,9aR,9bR)-1-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][2]benzofuran-3-one?
The InChIKey is ZWAYWLSUNDGJQQ-HIEBMENASA-N. The full InChI is InChI=1S/C20H30O4/c1-18(11-21)8-4-9-19(2)13(18)7-10-20(3)14(19)6-5-12-15(20)17(23)24-16(12)22/h13-14,16,21-22H,4-11H2,1-3H3/t13-,14+,16?,18+,19-,20+/m0/s1.
What are the key properties of (3bR,5aR,6S,9aR,9bR)-1-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][2]benzofuran-3-one?
(3bR,5aR,6S,9aR,9bR)-1-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][2]benzofuran-3-one has a molecular weight of 334.46 g/mol, XLogP of 3.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3bR,5aR,6S,9aR,9bR)-1-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][2]benzofuran-3-one is sourced from PubChem (CID 10544718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).