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

C15H24O2 — CID 163108945

IUPAC(5R,8S,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4,6,7,8,8a-hexahydroazulen-2-one
SMILESCC1=C2C[C@@](O)(C(C)C)CC[C@H](C)[C@@H]2CC1=O
InChIInChI=1S/C15H24O2/c1-9(2)15(17)6-5-10(3)12-7-14(16)11(4)13(12)8-15/h9-10,12,17H,5-8H2,1-4H3/t10-,12-,15+/m0/s1
InChIKeyGHLQAKFVITUUSL-ITDIGPHOSA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds1

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

(5R,8S,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4,6,7,8,8a-hexahydroazulen-2-one (PubChem CID 163108945) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (5R,8S,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4,6,7,8,8a-hexahydroazulen-2-one.

Molecular Properties

Compound Name(5R,8S,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4,6,7,8,8a-hexahydroazulen-2-one
PubChem CID163108945
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(5R,8S,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4,6,7,8,8a-hexahydroazulen-2-one
SMILESCC1=C2C[C@@](O)(C(C)C)CC[C@H](C)[C@@H]2CC1=O
InChIInChI=1S/C15H24O2/c1-9(2)15(17)6-5-10(3)12-7-14(16)11(4)13(12)8-15/h9-10,12,17H,5-8H2,1-4H3/t10-,12-,15+/m0/s1
InChIKeyGHLQAKFVITUUSL-ITDIGPHOSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4,6,7,8,8a-hexahydroazulen-2-one?
The IUPAC name of (5R,8S,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4,6,7,8,8a-hexahydroazulen-2-one (CID 163108945) is (5R,8S,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4,6,7,8,8a-hexahydroazulen-2-one.
What is the SMILES notation for (5R,8S,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4,6,7,8,8a-hexahydroazulen-2-one?
The canonical SMILES for (5R,8S,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4,6,7,8,8a-hexahydroazulen-2-one is CC1=C2C[C@@](O)(C(C)C)CC[C@H](C)[C@@H]2CC1=O.
What is the InChIKey of (5R,8S,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4,6,7,8,8a-hexahydroazulen-2-one?
The InChIKey is GHLQAKFVITUUSL-ITDIGPHOSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)15(17)6-5-10(3)12-7-14(16)11(4)13(12)8-15/h9-10,12,17H,5-8H2,1-4H3/t10-,12-,15+/m0/s1.
What are the key properties of (5R,8S,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4,6,7,8,8a-hexahydroazulen-2-one?
(5R,8S,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4,6,7,8,8a-hexahydroazulen-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4,6,7,8,8a-hexahydroazulen-2-one is sourced from PubChem (CID 163108945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).