(1S,3aS,8R,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol

C15H26O2 — CID 1403672

IUPAC(1S,3aS,8R,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol
SMILESCC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@H]2[C@H](O)C1
InChIInChI=1S/C15H26O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13+,14-,15+/m1/s1
InChIKeySUAPQGLGNKUSLY-BARDWOONSA-N
MW238.37 g/mol
LogP2.89
Rot. Bonds1

About (1S,3aS,8R,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol

(1S,3aS,8R,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol (PubChem CID 1403672) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1S,3aS,8R,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol.

Molecular Properties

Compound Name(1S,3aS,8R,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol
PubChem CID1403672
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1S,3aS,8R,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol
SMILESCC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@H]2[C@H](O)C1
InChIInChI=1S/C15H26O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13+,14-,15+/m1/s1
InChIKeySUAPQGLGNKUSLY-BARDWOONSA-N
XLogP2.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3aS,8R,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol with MolForge

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Related Compounds

Carotol
CID 442347
3aalpha(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-3alpha-isopropyl-6,8aalpha-dimethyl-, (+)-
CID 287687
(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
Alismol
CID 137357
(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
(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol
CID 15934381
(1S,3aR,8aS)-7-isopropyl-1-methyl-4-methylene-2,3,3a,5,6,8a-hexahydroazulen-1-ol
CID 86577299
(1S,3aR,8aS)-1-methyl-4-methylene-2,3,3a,5,6,8a-hexahydroazulen-1-ol
CID 10654917
Caf603
CID 102427588
Sarcophytol L
CID 11609191
Schisanwilsonene A
CID 42638973

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,8R,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol?
The IUPAC name of (1S,3aS,8R,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol (CID 1403672) is (1S,3aS,8R,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol.
What is the SMILES notation for (1S,3aS,8R,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol?
The canonical SMILES for (1S,3aS,8R,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol is CC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@H]2[C@H](O)C1.
What is the InChIKey of (1S,3aS,8R,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol?
The InChIKey is SUAPQGLGNKUSLY-BARDWOONSA-N. The full InChI is InChI=1S/C15H26O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13+,14-,15+/m1/s1.
What are the key properties of (1S,3aS,8R,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol?
(1S,3aS,8R,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol has a molecular weight of 238.37 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,8R,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol is sourced from PubChem (CID 1403672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).