(5R,8R,8aS)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-2-one

C15H22O2 — CID 44566710

IUPAC(5R,8R,8aS)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-2-one
SMILESC=C(C)[C@@H]1CC[C@@H](C)[C@@]2(O)CC(=O)C(C)=C2C1
InChIInChI=1S/C15H22O2/c1-9(2)12-6-5-10(3)15(17)8-14(16)11(4)13(15)7-12/h10,12,17H,1,5-8H2,2-4H3/t10-,12-,15+/m1/s1
InChIKeyZRPQZLPROFXWRW-HCKVZZMMSA-N
MW234.34 g/mol
LogP3.02
Rot. Bonds1

About (5R,8R,8aS)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-2-one

(5R,8R,8aS)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-2-one (PubChem CID 44566710) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (5R,8R,8aS)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-2-one.

Molecular Properties

Compound Name(5R,8R,8aS)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-2-one
PubChem CID44566710
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(5R,8R,8aS)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-2-one
SMILESC=C(C)[C@@H]1CC[C@@H](C)[C@@]2(O)CC(=O)C(C)=C2C1
InChIInChI=1S/C15H22O2/c1-9(2)12-6-5-10(3)15(17)8-14(16)11(4)13(15)7-12/h10,12,17H,1,5-8H2,2-4H3/t10-,12-,15+/m1/s1
InChIKeyZRPQZLPROFXWRW-HCKVZZMMSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
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 (5R,8R,8aS)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-2-one?
The IUPAC name of (5R,8R,8aS)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-2-one (CID 44566710) is (5R,8R,8aS)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-2-one.
What is the SMILES notation for (5R,8R,8aS)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-2-one?
The canonical SMILES for (5R,8R,8aS)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-2-one is C=C(C)[C@@H]1CC[C@@H](C)[C@@]2(O)CC(=O)C(C)=C2C1.
What is the InChIKey of (5R,8R,8aS)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-2-one?
The InChIKey is ZRPQZLPROFXWRW-HCKVZZMMSA-N. The full InChI is InChI=1S/C15H22O2/c1-9(2)12-6-5-10(3)15(17)8-14(16)11(4)13(15)7-12/h10,12,17H,1,5-8H2,2-4H3/t10-,12-,15+/m1/s1.
What are the key properties of (5R,8R,8aS)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-2-one?
(5R,8R,8aS)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,8aS)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-2-one is sourced from PubChem (CID 44566710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).