(3bS,9bR)-3b,6-dihydroxy-9b-methyl-7-propan-2-yl-4,5,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1-one

C20H24O4 — CID 15275859

IUPAC(3bS,9bR)-3b,6-dihydroxy-9b-methyl-7-propan-2-yl-4,5,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1-one
SMILESCC(C)c1ccc2c(c1O)CC[C@@]1(O)C3=C(CC[C@]21C)C(=O)OC3
InChIInChI=1S/C20H24O4/c1-11(2)12-4-5-15-13(17(12)21)7-9-20(23)16-10-24-18(22)14(16)6-8-19(15,20)3/h4-5,11,21,23H,6-10H2,1-3H3/t19-,20-/m1/s1
InChIKeyZZOFIOXNIUQMKH-WOJBJXKFSA-N
MW328.41 g/mol
LogP3.10
Rot. Bonds1

About (3bS,9bR)-3b,6-dihydroxy-9b-methyl-7-propan-2-yl-4,5,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1-one

(3bS,9bR)-3b,6-dihydroxy-9b-methyl-7-propan-2-yl-4,5,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1-one (PubChem CID 15275859) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (3bS,9bR)-3b,6-dihydroxy-9b-methyl-7-propan-2-yl-4,5,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1-one.

Molecular Properties

Compound Name(3bS,9bR)-3b,6-dihydroxy-9b-methyl-7-propan-2-yl-4,5,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1-one
PubChem CID15275859
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(3bS,9bR)-3b,6-dihydroxy-9b-methyl-7-propan-2-yl-4,5,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1-one
SMILESCC(C)c1ccc2c(c1O)CC[C@@]1(O)C3=C(CC[C@]21C)C(=O)OC3
InChIInChI=1S/C20H24O4/c1-11(2)12-4-5-15-13(17(12)21)7-9-20(23)16-10-24-18(22)14(16)6-8-19(15,20)3/h4-5,11,21,23H,6-10H2,1-3H3/t19-,20-/m1/s1
InChIKeyZZOFIOXNIUQMKH-WOJBJXKFSA-N
XLogP3.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3bS,9bR)-3b,6-dihydroxy-9b-methyl-7-propan-2-yl-4,5,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1-one with MolForge

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Related Compounds

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CID 15762008
4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,7-diol
CID 162849911
(3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
CID 46868279
(3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 162950245
(4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol
CID 52912457
ethane;methyl 3-(5,6-dihydroxy-9b-methyl-1-oxo-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-yl)butanoate
CID 145185777
(1S,3S,5S,13R,16R,17S,19R)-5-hydroxy-13,20,20-trimethyl-19-propan-2-yl-2,8,15,18-tetraoxahexacyclo[14.4.1.01,3.05,13.06,10.017,19]henicos-6(10)-en-9-one
CID 144602715
3,3-dimethyl-6,7-di(propan-2-yl)-1,2-dihydroindene
CID 139772831
5,6-dihydroxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one
CID 10903130
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CID 163184050
(3bR,9bR)-8-hydroxy-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 163006746
1,8-dihydroxy-2,7-di(propan-2-yl)-10H-anthracen-9-one
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Frequently Asked Questions

What is the IUPAC name of (3bS,9bR)-3b,6-dihydroxy-9b-methyl-7-propan-2-yl-4,5,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1-one?
The IUPAC name of (3bS,9bR)-3b,6-dihydroxy-9b-methyl-7-propan-2-yl-4,5,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1-one (CID 15275859) is (3bS,9bR)-3b,6-dihydroxy-9b-methyl-7-propan-2-yl-4,5,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1-one.
What is the SMILES notation for (3bS,9bR)-3b,6-dihydroxy-9b-methyl-7-propan-2-yl-4,5,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1-one?
The canonical SMILES for (3bS,9bR)-3b,6-dihydroxy-9b-methyl-7-propan-2-yl-4,5,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1-one is CC(C)c1ccc2c(c1O)CC[C@@]1(O)C3=C(CC[C@]21C)C(=O)OC3.
What is the InChIKey of (3bS,9bR)-3b,6-dihydroxy-9b-methyl-7-propan-2-yl-4,5,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1-one?
The InChIKey is ZZOFIOXNIUQMKH-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H24O4/c1-11(2)12-4-5-15-13(17(12)21)7-9-20(23)16-10-24-18(22)14(16)6-8-19(15,20)3/h4-5,11,21,23H,6-10H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of (3bS,9bR)-3b,6-dihydroxy-9b-methyl-7-propan-2-yl-4,5,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1-one?
(3bS,9bR)-3b,6-dihydroxy-9b-methyl-7-propan-2-yl-4,5,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1-one has a molecular weight of 328.41 g/mol, XLogP of 3.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3bS,9bR)-3b,6-dihydroxy-9b-methyl-7-propan-2-yl-4,5,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1-one is sourced from PubChem (CID 15275859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).