(3S,3aR,6S,6aR,9S,10S,10aR)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one

C15H24O4 — CID 11173211

IUPAC(3S,3aR,6S,6aR,9S,10S,10aR)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one
SMILESC[C@@H]1C(=O)O[C@@]23[C@@H]1CC[C@H](C)[C@H]2CC[C@](C)(O)[C@@H]3O
InChIInChI=1S/C15H24O4/c1-8-4-5-11-9(2)12(16)19-15(11)10(8)6-7-14(3,18)13(15)17/h8-11,13,17-18H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15+/m0/s1
InChIKeyFONFQQKKCDVNRC-GOVFBXOQSA-N
MW268.35 g/mol
LogP1.49
Rot. Bonds

About (3S,3aR,6S,6aR,9S,10S,10aR)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one

(3S,3aR,6S,6aR,9S,10S,10aR)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one (PubChem CID 11173211) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (3S,3aR,6S,6aR,9S,10S,10aR)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aR,6S,6aR,9S,10S,10aR)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one
PubChem CID11173211
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(3S,3aR,6S,6aR,9S,10S,10aR)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one
SMILESC[C@@H]1C(=O)O[C@@]23[C@@H]1CC[C@H](C)[C@H]2CC[C@](C)(O)[C@@H]3O
InChIInChI=1S/C15H24O4/c1-8-4-5-11-9(2)12(16)19-15(11)10(8)6-7-14(3,18)13(15)17/h8-11,13,17-18H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15+/m0/s1
InChIKeyFONFQQKKCDVNRC-GOVFBXOQSA-N
XLogP1.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,3aR,6S,6aR,9S,10S,10aR)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one with MolForge

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Related Compounds

(3S,3aS,5aR,6R,8S,9R,9aS,9bS)-Decahydro-6,8-dihydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2(3H)-one
CID 15540432
Arabsin
CID 131751919
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,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
Dihydroarteannuin B
CID 11831846
(3S,3aS,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 44576063
3-[(1S,4S,5R,8R,9R,10R,12S,13S,14R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-4,5,9,16,16-pentamethyl-19-oxo-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanoic acid
CID 53321383
[(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-4-acetyloxy-5-hydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-8-yl] acetate
CID 10981453
Simplexin F
CID 44179334
Briarellin Q
CID 44566421
(3S,3aR,4S,5aR,9R,9bR)-4-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde
CID 44567330

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,6aR,9S,10S,10aR)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one?
The IUPAC name of (3S,3aR,6S,6aR,9S,10S,10aR)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one (CID 11173211) is (3S,3aR,6S,6aR,9S,10S,10aR)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aR,6S,6aR,9S,10S,10aR)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one?
The canonical SMILES for (3S,3aR,6S,6aR,9S,10S,10aR)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one is C[C@@H]1C(=O)O[C@@]23[C@@H]1CC[C@H](C)[C@H]2CC[C@](C)(O)[C@@H]3O.
What is the InChIKey of (3S,3aR,6S,6aR,9S,10S,10aR)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one?
The InChIKey is FONFQQKKCDVNRC-GOVFBXOQSA-N. The full InChI is InChI=1S/C15H24O4/c1-8-4-5-11-9(2)12(16)19-15(11)10(8)6-7-14(3,18)13(15)17/h8-11,13,17-18H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15+/m0/s1.
What are the key properties of (3S,3aR,6S,6aR,9S,10S,10aR)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one?
(3S,3aR,6S,6aR,9S,10S,10aR)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one has a molecular weight of 268.35 g/mol, XLogP of 1.49, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,6aR,9S,10S,10aR)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one is sourced from PubChem (CID 11173211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).