(1R,5aS,6R,9R,9aS,9bS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol

C20H32O3 — CID 15764841

IUPAC(1R,5aS,6R,9R,9aS,9bS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol
SMILESCC(C)=CCC[C@]1(C)CC[C@@H](O)[C@]2(C)[C@@H]3C(=CC[C@@H]12)CO[C@H]3O
InChIInChI=1S/C20H32O3/c1-13(2)6-5-10-19(3)11-9-16(21)20(4)15(19)8-7-14-12-23-18(22)17(14)20/h6-7,15-18,21-22H,5,8-12H2,1-4H3/t15-,16+,17+,18+,19+,20+/m0/s1
InChIKeyDAUNBCQXEUSDOH-RFVXBFLTSA-N
MW320.47 g/mol
LogP3.81
Rot. Bonds3

About (1R,5aS,6R,9R,9aS,9bS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol

(1R,5aS,6R,9R,9aS,9bS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol (PubChem CID 15764841) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1R,5aS,6R,9R,9aS,9bS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol.

Molecular Properties

Compound Name(1R,5aS,6R,9R,9aS,9bS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol
PubChem CID15764841
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1R,5aS,6R,9R,9aS,9bS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol
SMILESCC(C)=CCC[C@]1(C)CC[C@@H](O)[C@]2(C)[C@@H]3C(=CC[C@@H]12)CO[C@H]3O
InChIInChI=1S/C20H32O3/c1-13(2)6-5-10-19(3)11-9-16(21)20(4)15(19)8-7-14-12-23-18(22)17(14)20/h6-7,15-18,21-22H,5,8-12H2,1-4H3/t15-,16+,17+,18+,19+,20+/m0/s1
InChIKeyDAUNBCQXEUSDOH-RFVXBFLTSA-N
XLogP3.81
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5aS,6R,9R,9aS,9bS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol with MolForge

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Related Compounds

(1R,5R,8R,8aS)-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
CID 10781843
(6R,9aS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3,5,5a,7,8,9b-hexahydrobenzo[g][2]benzofuran-1,9-dione
CID 10639144
(1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-(3-hydroxy-4-methylpent-4-enyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol
CID 102087856
(1R,4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
CID 14285716
[(1R,5bR,8R,11aR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-5b,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate
CID 162986579
[(1R,5aS,5bS,7aS,11aS,11bR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-8,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-5b-yl]methyl acetate
CID 162882803
(1S,2S,6S,12R,14R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-2,14-diol
CID 162849930
[(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate
CID 10784766
[(5bR,11aR,13S,13aS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-9-oxo-3,5,5a,6,7,7a,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 23426323
(1R,4aR,5S,6S,8S,8aS)-6-chloro-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
CID 162888735
7-methyl-4-methylidene-7-(4-methylpent-3-enyl)-3,3a,5,6,6a,8,9,10-octahydro-1H-benzo[h][2]benzofuran-1-ol
CID 14632983
(13-hydroxy-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-yl) acetate
CID 163113265

Frequently Asked Questions

What is the IUPAC name of (1R,5aS,6R,9R,9aS,9bS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol?
The IUPAC name of (1R,5aS,6R,9R,9aS,9bS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol (CID 15764841) is (1R,5aS,6R,9R,9aS,9bS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol.
What is the SMILES notation for (1R,5aS,6R,9R,9aS,9bS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol?
The canonical SMILES for (1R,5aS,6R,9R,9aS,9bS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol is CC(C)=CCC[C@]1(C)CC[C@@H](O)[C@]2(C)[C@@H]3C(=CC[C@@H]12)CO[C@H]3O.
What is the InChIKey of (1R,5aS,6R,9R,9aS,9bS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol?
The InChIKey is DAUNBCQXEUSDOH-RFVXBFLTSA-N. The full InChI is InChI=1S/C20H32O3/c1-13(2)6-5-10-19(3)11-9-16(21)20(4)15(19)8-7-14-12-23-18(22)17(14)20/h6-7,15-18,21-22H,5,8-12H2,1-4H3/t15-,16+,17+,18+,19+,20+/m0/s1.
What are the key properties of (1R,5aS,6R,9R,9aS,9bS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol?
(1R,5aS,6R,9R,9aS,9bS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol has a molecular weight of 320.47 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5aS,6R,9R,9aS,9bS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol is sourced from PubChem (CID 15764841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).