(3S,3aS,5aS,6S,8S,9R,9aS,9bS)-6,8,9-trihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one

C15H24O5 — CID 14194096

IUPAC(3S,3aS,5aS,6S,8S,9R,9aS,9bS)-6,8,9-trihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H](O)C[C@H](O)[C@](C)(O)[C@H]21
InChIInChI=1S/C15H24O5/c1-7-8-4-5-14(2)9(16)6-10(17)15(3,19)12(14)11(8)20-13(7)18/h7-12,16-17,19H,4-6H2,1-3H3/t7-,8-,9-,10-,11-,12+,14+,15-/m0/s1
InChIKeyPQCKIAITDYKYFQ-PCUGHVGPSA-N
MW284.35 g/mol
LogP0.46
Rot. Bonds

About (3S,3aS,5aS,6S,8S,9R,9aS,9bS)-6,8,9-trihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one

(3S,3aS,5aS,6S,8S,9R,9aS,9bS)-6,8,9-trihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 14194096) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (3S,3aS,5aS,6S,8S,9R,9aS,9bS)-6,8,9-trihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,5aS,6S,8S,9R,9aS,9bS)-6,8,9-trihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID14194096
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(3S,3aS,5aS,6S,8S,9R,9aS,9bS)-6,8,9-trihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H](O)C[C@H](O)[C@](C)(O)[C@H]21
InChIInChI=1S/C15H24O5/c1-7-8-4-5-14(2)9(16)6-10(17)15(3,19)12(14)11(8)20-13(7)18/h7-12,16-17,19H,4-6H2,1-3H3/t7-,8-,9-,10-,11-,12+,14+,15-/m0/s1
InChIKeyPQCKIAITDYKYFQ-PCUGHVGPSA-N
XLogP0.46
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,5aS,6S,8S,9R,9aS,9bS)-6,8,9-trihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one with MolForge

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Related Compounds

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CID 15540432
Arabsin
CID 131751919
Peniopholide
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(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a,8-trihydroxy-10a,12a-dimethyl-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-3-one
CID 162666291
4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid
CID 46883326
(3s,3As,5ar,9r,9as,9bs)-9-hydroxy-3,5a,9-trimethyldecahydronaphtho[1,2-b]furan-2(3h)-one
CID 159971
(3aS,4S,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-4,13-dihydroxy-3,5b,8,8,11a,13a-hexamethyl-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one
CID 44445343
Colartin
CID 11119093
(3S,3aR,4S,5aR,6R,9S,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde
CID 44567329
(3aS,4S,5aS,9aS,9bR)-4-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 16105421
(3R,3aS,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 14110909
sodium 2-[(2'S,3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
CID 23683211

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,6S,8S,9R,9aS,9bS)-6,8,9-trihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,5aS,6S,8S,9R,9aS,9bS)-6,8,9-trihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one (CID 14194096) is (3S,3aS,5aS,6S,8S,9R,9aS,9bS)-6,8,9-trihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,5aS,6S,8S,9R,9aS,9bS)-6,8,9-trihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,5aS,6S,8S,9R,9aS,9bS)-6,8,9-trihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H](O)C[C@H](O)[C@](C)(O)[C@H]21.
What is the InChIKey of (3S,3aS,5aS,6S,8S,9R,9aS,9bS)-6,8,9-trihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is PQCKIAITDYKYFQ-PCUGHVGPSA-N. The full InChI is InChI=1S/C15H24O5/c1-7-8-4-5-14(2)9(16)6-10(17)15(3,19)12(14)11(8)20-13(7)18/h7-12,16-17,19H,4-6H2,1-3H3/t7-,8-,9-,10-,11-,12+,14+,15-/m0/s1.
What are the key properties of (3S,3aS,5aS,6S,8S,9R,9aS,9bS)-6,8,9-trihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
(3S,3aS,5aS,6S,8S,9R,9aS,9bS)-6,8,9-trihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 284.35 g/mol, XLogP of 0.46, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,6S,8S,9R,9aS,9bS)-6,8,9-trihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 14194096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).