(1R,3S,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,2,5,6,7,8a-hexahydroazulene-1,3-diol

C15H24O2 — CID 15858055

IUPAC(1R,3S,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,2,5,6,7,8a-hexahydroazulene-1,3-diol
SMILESC=C1CC[C@@H](C(C)C)C=C2[C@H]1[C@H](O)C[C@]2(C)O
InChIInChI=1S/C15H24O2/c1-9(2)11-6-5-10(3)14-12(7-11)15(4,17)8-13(14)16/h7,9,11,13-14,16-17H,3,5-6,8H2,1-2,4H3/t11-,13-,14+,15+/m1/s1
InChIKeyALERBLCFPFNITD-RZFFKMDDSA-N
MW236.35 g/mol
LogP2.67
Rot. Bonds1

About (1R,3S,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,2,5,6,7,8a-hexahydroazulene-1,3-diol

(1R,3S,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,2,5,6,7,8a-hexahydroazulene-1,3-diol (PubChem CID 15858055) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1R,3S,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,2,5,6,7,8a-hexahydroazulene-1,3-diol.

Molecular Properties

Compound Name(1R,3S,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,2,5,6,7,8a-hexahydroazulene-1,3-diol
PubChem CID15858055
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1R,3S,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,2,5,6,7,8a-hexahydroazulene-1,3-diol
SMILESC=C1CC[C@@H](C(C)C)C=C2[C@H]1[C@H](O)C[C@]2(C)O
InChIInChI=1S/C15H24O2/c1-9(2)11-6-5-10(3)14-12(7-11)15(4,17)8-13(14)16/h7,9,11,13-14,16-17H,3,5-6,8H2,1-2,4H3/t11-,13-,14+,15+/m1/s1
InChIKeyALERBLCFPFNITD-RZFFKMDDSA-N
XLogP2.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,2,5,6,7,8a-hexahydroazulene-1,3-diol?
The IUPAC name of (1R,3S,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,2,5,6,7,8a-hexahydroazulene-1,3-diol (CID 15858055) is (1R,3S,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,2,5,6,7,8a-hexahydroazulene-1,3-diol.
What is the SMILES notation for (1R,3S,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,2,5,6,7,8a-hexahydroazulene-1,3-diol?
The canonical SMILES for (1R,3S,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,2,5,6,7,8a-hexahydroazulene-1,3-diol is C=C1CC[C@@H](C(C)C)C=C2[C@H]1[C@H](O)C[C@]2(C)O.
What is the InChIKey of (1R,3S,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,2,5,6,7,8a-hexahydroazulene-1,3-diol?
The InChIKey is ALERBLCFPFNITD-RZFFKMDDSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)11-6-5-10(3)14-12(7-11)15(4,17)8-13(14)16/h7,9,11,13-14,16-17H,3,5-6,8H2,1-2,4H3/t11-,13-,14+,15+/m1/s1.
What are the key properties of (1R,3S,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,2,5,6,7,8a-hexahydroazulene-1,3-diol?
(1R,3S,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,2,5,6,7,8a-hexahydroazulene-1,3-diol has a molecular weight of 236.35 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,2,5,6,7,8a-hexahydroazulene-1,3-diol is sourced from PubChem (CID 15858055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).