(1R,5aS,8S,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,8-diol

C15H24O3 — CID 10777212

IUPAC(1R,5aS,8S,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,8-diol
SMILESCC1(C)C[C@H](O)C[C@]2(C)[C@@H]3C(=CC[C@@H]12)CO[C@H]3O
InChIInChI=1S/C15H24O3/c1-14(2)6-10(16)7-15(3)11(14)5-4-9-8-18-13(17)12(9)15/h4,10-13,16-17H,5-8H2,1-3H3/t10-,11-,12+,13+,15-/m0/s1
InChIKeyQRUGBSMYYIGCNB-WHPHWUKISA-N
MW252.35 g/mol
LogP2.08
Rot. Bonds

About (1R,5aS,8S,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,8-diol

(1R,5aS,8S,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,8-diol (PubChem CID 10777212) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1R,5aS,8S,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,8-diol.

Molecular Properties

Compound Name(1R,5aS,8S,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,8-diol
PubChem CID10777212
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1R,5aS,8S,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,8-diol
SMILESCC1(C)C[C@H](O)C[C@]2(C)[C@@H]3C(=CC[C@@H]12)CO[C@H]3O
InChIInChI=1S/C15H24O3/c1-14(2)6-10(16)7-15(3)11(14)5-4-9-8-18-13(17)12(9)15/h4,10-13,16-17H,5-8H2,1-3H3/t10-,11-,12+,13+,15-/m0/s1
InChIKeyQRUGBSMYYIGCNB-WHPHWUKISA-N
XLogP2.08
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5aS,8S,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,8-diol with MolForge

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Related Compounds

3beta-Dihydroxymarasmene
CID 14433038
2H,9H-Benzo(e)furo(2,3,4-cd)isobenzofuran-5-methanol, 4,4a,5,6,7,8,10a,10b-octahydro-5-methyl-, (4aS-(4aalpha,5alpha,8aS*,10aalpha,10balpha))-
CID 14433050
2H,9H-Benzo(e)furo(2,3,4-cd)isobenzofuran-6,9-diol, 4,4a,5,6,7,8,10a,10b-octahydro-5,5-dimethyl-
CID 14433060
12-Epi-Deoxoscalarin
CID 10025733
Isodrimeninol
CID 11322321
6-epi-pereniporin A
CID 14017881
6-epi-O-methylpereniporin A
CID 139590030
(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol
CID 10548337
(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,9,13-triol
CID 10668965
[(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-1,9-dihydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 10765805
Armatin A
CID 11322726
12alpha-Deoxoscalarin
CID 21631391

Frequently Asked Questions

What is the IUPAC name of (1R,5aS,8S,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,8-diol?
The IUPAC name of (1R,5aS,8S,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,8-diol (CID 10777212) is (1R,5aS,8S,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,8-diol.
What is the SMILES notation for (1R,5aS,8S,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,8-diol?
The canonical SMILES for (1R,5aS,8S,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,8-diol is CC1(C)C[C@H](O)C[C@]2(C)[C@@H]3C(=CC[C@@H]12)CO[C@H]3O.
What is the InChIKey of (1R,5aS,8S,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,8-diol?
The InChIKey is QRUGBSMYYIGCNB-WHPHWUKISA-N. The full InChI is InChI=1S/C15H24O3/c1-14(2)6-10(16)7-15(3)11(14)5-4-9-8-18-13(17)12(9)15/h4,10-13,16-17H,5-8H2,1-3H3/t10-,11-,12+,13+,15-/m0/s1.
What are the key properties of (1R,5aS,8S,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,8-diol?
(1R,5aS,8S,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,8-diol has a molecular weight of 252.35 g/mol, XLogP of 2.08, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5aS,8S,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,8-diol is sourced from PubChem (CID 10777212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).