(1R,3aR,8S,8aS)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol;methane

C17H32O2 — CID 158904950

IUPAC(1R,3aR,8S,8aS)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol;methane
SMILESC.CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@]2(C)[C@@H](O)C1
InChIInChI=1S/C16H28O2.CH4/c1-11(2)16(18)9-8-14(4)7-6-12(3)10-13(17)15(14,16)5;/h6,11,13,17-18H,7-10H2,1-5H3;1H4/t13-,14-,15+,16+;/m0./s1
InChIKeyJFXUFVBLHUVMHB-BTXUNPJVSA-N
MW268.44 g/mol
LogP3.92
Rot. Bonds1

About (1R,3aR,8S,8aS)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol;methane

(1R,3aR,8S,8aS)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol;methane (PubChem CID 158904950) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is (1R,3aR,8S,8aS)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol;methane.

Molecular Properties

Compound Name(1R,3aR,8S,8aS)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol;methane
PubChem CID158904950
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name(1R,3aR,8S,8aS)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol;methane
SMILESC.CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@]2(C)[C@@H](O)C1
InChIInChI=1S/C16H28O2.CH4/c1-11(2)16(18)9-8-14(4)7-6-12(3)10-13(17)15(14,16)5;/h6,11,13,17-18H,7-10H2,1-5H3;1H4/t13-,14-,15+,16+;/m0./s1
InChIKeyJFXUFVBLHUVMHB-BTXUNPJVSA-N
XLogP3.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aR,8S,8aS)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol;methane 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

(1R,2S,3aS,8aR)-3a,6-dimethyl-1-(propan-2-yl)-1,2,3,3a,4,7,8,8a-octahydroazulene-1,2-diol
CID 10376935
Jaeschkeanadiol
CID 10125228
Cyclooctatin
CID 5467942
(1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol
CID 46211176
poricotriol A
CID 51042623
17-Hydroxycyclooctatin, (rel)-
CID 52937079
Fusicocca-1,10(14)-diene-8beta,16-diol
CID 90657589
poricotriol G
CID 51039395
8Beta-Hydroxypachydictyol A
CID 53325968
Caf603
CID 102427588
Sarcophytol L
CID 11609191
Schisanwilsonene A
CID 42638973

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,8S,8aS)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol;methane?
The IUPAC name of (1R,3aR,8S,8aS)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol;methane (CID 158904950) is (1R,3aR,8S,8aS)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol;methane.
What is the SMILES notation for (1R,3aR,8S,8aS)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol;methane?
The canonical SMILES for (1R,3aR,8S,8aS)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol;methane is C.CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@]2(C)[C@@H](O)C1.
What is the InChIKey of (1R,3aR,8S,8aS)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol;methane?
The InChIKey is JFXUFVBLHUVMHB-BTXUNPJVSA-N. The full InChI is InChI=1S/C16H28O2.CH4/c1-11(2)16(18)9-8-14(4)7-6-12(3)10-13(17)15(14,16)5;/h6,11,13,17-18H,7-10H2,1-5H3;1H4/t13-,14-,15+,16+;/m0./s1.
What are the key properties of (1R,3aR,8S,8aS)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol;methane?
(1R,3aR,8S,8aS)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol;methane has a molecular weight of 268.44 g/mol, XLogP of 3.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,8S,8aS)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol;methane is sourced from PubChem (CID 158904950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).