(5R,5aR,7R,9aR,9bR)-5,7-dihydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one

C15H22O4 — CID 139586910

IUPAC(5R,5aR,7R,9aR,9bR)-5,7-dihydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
SMILESCC1(C)[C@H](O)CC[C@]2(C)[C@H]3COC(=O)C3=C[C@@H](O)[C@@H]12
InChIInChI=1S/C15H22O4/c1-14(2)11(17)4-5-15(3)9-7-19-13(18)8(9)6-10(16)12(14)15/h6,9-12,16-17H,4-5,7H2,1-3H3/t9-,10+,11+,12-,15+/m0/s1
InChIKeyHITOUNKZPBQZSA-MVIRXUPPSA-N
MW266.34 g/mol
LogP1.26
Rot. Bonds

About (5R,5aR,7R,9aR,9bR)-5,7-dihydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one

(5R,5aR,7R,9aR,9bR)-5,7-dihydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one (PubChem CID 139586910) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (5R,5aR,7R,9aR,9bR)-5,7-dihydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one.

Molecular Properties

Compound Name(5R,5aR,7R,9aR,9bR)-5,7-dihydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
PubChem CID139586910
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(5R,5aR,7R,9aR,9bR)-5,7-dihydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
SMILESCC1(C)[C@H](O)CC[C@]2(C)[C@H]3COC(=O)C3=C[C@@H](O)[C@@H]12
InChIInChI=1S/C15H22O4/c1-14(2)11(17)4-5-15(3)9-7-19-13(18)8(9)6-10(16)12(14)15/h6,9-12,16-17H,4-5,7H2,1-3H3/t9-,10+,11+,12-,15+/m0/s1
InChIKeyHITOUNKZPBQZSA-MVIRXUPPSA-N
XLogP1.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5R,5aR,7R,9aR,9bR)-5,7-dihydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one with MolForge

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Related Compounds

(3aS,3bS,5aS,9aS,9bR,10R)-10-hydroxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one
CID 162872840
7,9a-dimethyl-6-methylidene-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 73042663
[(5aR,7S,9aS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate
CID 162899254
(5aS,5bR,7aS,11aS,11bS,13R,13aS,13bR)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one
CID 163013496
5-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione
CID 85369861
4-[(3aR,5aS,6R,7R,9aR)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one
CID 155543080
(3S,6S,8R,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 68730642
(5R,5aR,8aR,9S,9aS)-9-hydroxy-5,7,7-trimethyl-1,5,5a,6,8,8a,9,9a-octahydroazuleno[5,6-c]furan-3-one
CID 14109864
(2S)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylprop-1-enyl)-2H-furan-5-one
CID 57403824
(1R,2R,5R,6R,9R,12R,15R,16S,19R)-6-(dimethylamino)-16-hydroxy-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one
CID 163059170
(1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione
CID 11439459
(3S,6aR,6bS,8aR,14R,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,14-diol
CID 90657943

Frequently Asked Questions

What is the IUPAC name of (5R,5aR,7R,9aR,9bR)-5,7-dihydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The IUPAC name of (5R,5aR,7R,9aR,9bR)-5,7-dihydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one (CID 139586910) is (5R,5aR,7R,9aR,9bR)-5,7-dihydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one.
What is the SMILES notation for (5R,5aR,7R,9aR,9bR)-5,7-dihydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The canonical SMILES for (5R,5aR,7R,9aR,9bR)-5,7-dihydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one is CC1(C)[C@H](O)CC[C@]2(C)[C@H]3COC(=O)C3=C[C@@H](O)[C@@H]12.
What is the InChIKey of (5R,5aR,7R,9aR,9bR)-5,7-dihydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The InChIKey is HITOUNKZPBQZSA-MVIRXUPPSA-N. The full InChI is InChI=1S/C15H22O4/c1-14(2)11(17)4-5-15(3)9-7-19-13(18)8(9)6-10(16)12(14)15/h6,9-12,16-17H,4-5,7H2,1-3H3/t9-,10+,11+,12-,15+/m0/s1.
What are the key properties of (5R,5aR,7R,9aR,9bR)-5,7-dihydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one?
(5R,5aR,7R,9aR,9bR)-5,7-dihydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one has a molecular weight of 266.34 g/mol, XLogP of 1.26, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aR,7R,9aR,9bR)-5,7-dihydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one is sourced from PubChem (CID 139586910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).