(5S,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one

C15H22O4 — CID 12771415

IUPAC(5S,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one
SMILESCC1(C)CCC[C@@]2(C)[C@H]1[C@@H](O)C=C1C(=O)OC[C@@]12O
InChIInChI=1S/C15H22O4/c1-13(2)5-4-6-14(3)11(13)10(16)7-9-12(17)19-8-15(9,14)18/h7,10-11,16,18H,4-6,8H2,1-3H3/t10-,11-,14-,15+/m0/s1
InChIKeyHLEGAPKZEJEXHT-LWWSYDQCSA-N
MW266.34 g/mol
LogP1.41
Rot. Bonds

About (5S,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one

(5S,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one (PubChem CID 12771415) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (5S,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one.

Molecular Properties

Compound Name(5S,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one
PubChem CID12771415
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(5S,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one
SMILESCC1(C)CCC[C@@]2(C)[C@H]1[C@@H](O)C=C1C(=O)OC[C@@]12O
InChIInChI=1S/C15H22O4/c1-13(2)5-4-6-14(3)11(13)10(16)7-9-12(17)19-8-15(9,14)18/h7,10-11,16,18H,4-6,8H2,1-3H3/t10-,11-,14-,15+/m0/s1
InChIKeyHLEGAPKZEJEXHT-LWWSYDQCSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Res-1149-2
CID 10407821
(9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl) (2E,4E)-6-oxohexa-2,4-dienoate
CID 44715211
(4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione
CID 127041906
(2E,4E)-2,4-Hexadienoic acid (1-oxo-6,6,9abeta-trimethyl-9balpha-hydroxy-1,3,5,5aalpha,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan)-5beta-yl ester
CID 10570512
9,Ll-dihydroxy-6-oxodrim-7-ene
CID 23955806
Strobilactone B
CID 23928031
[(4S,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-4-hydroxy-10-methyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 15519706
Ustusolate E
CID 44480472
Cinnamosmolide
CID 12303262
Withacoagulin H
CID 71524298
Ugandensolide
CID 12444581
[(3aR,4S,6S,6aR,8S,10aR)-8-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,6a,7,8-hexahydro-3aH-benzo[h][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 101909881

Frequently Asked Questions

What is the IUPAC name of (5S,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one?
The IUPAC name of (5S,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one (CID 12771415) is (5S,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one.
What is the SMILES notation for (5S,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one?
The canonical SMILES for (5S,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one is CC1(C)CCC[C@@]2(C)[C@H]1[C@@H](O)C=C1C(=O)OC[C@@]12O.
What is the InChIKey of (5S,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one?
The InChIKey is HLEGAPKZEJEXHT-LWWSYDQCSA-N. The full InChI is InChI=1S/C15H22O4/c1-13(2)5-4-6-14(3)11(13)10(16)7-9-12(17)19-8-15(9,14)18/h7,10-11,16,18H,4-6,8H2,1-3H3/t10-,11-,14-,15+/m0/s1.
What are the key properties of (5S,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one?
(5S,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one has a molecular weight of 266.34 g/mol, XLogP of 1.41, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one is sourced from PubChem (CID 12771415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).