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

C15H22O5 — CID 23928031

IUPAC(5R,5aS,8S,9aS,9bS)-5,8,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one
SMILESCC1(C)C[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C=C1COC(=O)[C@@]12O
InChIInChI=1S/C15H22O5/c1-13(2)5-9(16)6-14(3)11(13)10(17)4-8-7-20-12(18)15(8,14)19/h4,9-11,16-17,19H,5-7H2,1-3H3/t9-,10+,11-,14-,15-/m0/s1
InChIKeyVCSXCHXOFPVNGS-TVMMDAIPSA-N
MW282.34 g/mol
LogP0.38
Rot. Bonds

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

(5R,5aS,8S,9aS,9bS)-5,8,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one (PubChem CID 23928031) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (5R,5aS,8S,9aS,9bS)-5,8,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one.

Molecular Properties

Compound Name(5R,5aS,8S,9aS,9bS)-5,8,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one
PubChem CID23928031
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(5R,5aS,8S,9aS,9bS)-5,8,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one
SMILESCC1(C)C[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C=C1COC(=O)[C@@]12O
InChIInChI=1S/C15H22O5/c1-13(2)5-9(16)6-14(3)11(13)10(17)4-8-7-20-12(18)15(8,14)19/h4,9-11,16-17,19H,5-7H2,1-3H3/t9-,10+,11-,14-,15-/m0/s1
InChIKeyVCSXCHXOFPVNGS-TVMMDAIPSA-N
XLogP0.38
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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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
(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
(1R,2S,3R,6R,10R,11R,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione
CID 21629990
Ustusolate E
CID 44480472
Cinnamosmolide
CID 12303262
Geniculol
CID 10713668
[(5R,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6,7-dihydroxyocta-2,4-dienoate
CID 23983650
1,4-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid
CID 45359303
NCGC00380727-01_C23H32O6_(4R,4aS,8aS)-1-Hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid
CID 75411912
(1S,4R,8S,9R,10R,12R)-10-hydroxy-9-[(E,5S)-5-hydroxy-3-methyl-5-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]pent-3-enyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 44157602

Frequently Asked Questions

What is the IUPAC name of (5R,5aS,8S,9aS,9bS)-5,8,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one?
The IUPAC name of (5R,5aS,8S,9aS,9bS)-5,8,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one (CID 23928031) is (5R,5aS,8S,9aS,9bS)-5,8,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one.
What is the SMILES notation for (5R,5aS,8S,9aS,9bS)-5,8,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one?
The canonical SMILES for (5R,5aS,8S,9aS,9bS)-5,8,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one is CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C=C1COC(=O)[C@@]12O.
What is the InChIKey of (5R,5aS,8S,9aS,9bS)-5,8,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one?
The InChIKey is VCSXCHXOFPVNGS-TVMMDAIPSA-N. The full InChI is InChI=1S/C15H22O5/c1-13(2)5-9(16)6-14(3)11(13)10(17)4-8-7-20-12(18)15(8,14)19/h4,9-11,16-17,19H,5-7H2,1-3H3/t9-,10+,11-,14-,15-/m0/s1.
What are the key properties of (5R,5aS,8S,9aS,9bS)-5,8,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one?
(5R,5aS,8S,9aS,9bS)-5,8,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one has a molecular weight of 282.34 g/mol, XLogP of 0.38, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aS,8S,9aS,9bS)-5,8,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one is sourced from PubChem (CID 23928031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).