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

C15H24O2 — CID 57409769

IUPAC(3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
SMILESC=C(C)[C@H]1CC[C@](C)(O)[C@H]2CC(=O)[C@@H](C)[C@H]2C1
InChIInChI=1S/C15H24O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)12(13)7-11/h10-13,17H,1,5-8H2,2-4H3/t10-,11-,12+,13-,15-/m0/s1
InChIKeyBVYREQQJQGBFFO-AIUMHDJVSA-N
MW236.35 g/mol
LogP2.95
Rot. Bonds1

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

(3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one (PubChem CID 57409769) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one.

Molecular Properties

Compound Name(3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
PubChem CID57409769
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
SMILESC=C(C)[C@H]1CC[C@](C)(O)[C@H]2CC(=O)[C@@H](C)[C@H]2C1
InChIInChI=1S/C15H24O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)12(13)7-11/h10-13,17H,1,5-8H2,2-4H3/t10-,11-,12+,13-,15-/m0/s1
InChIKeyBVYREQQJQGBFFO-AIUMHDJVSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one with MolForge

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Related Compounds

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(3S,8aR)-3-hydroxy-3-methyl-8-methylidene-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
CID 44343004
(1S,3aR,8aS)-8-hydroxy-3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one
CID 155551022
(3aS,5R,8S,8aS)-8a-hydroxy-8-methyl-3-methylidene-5-propan-2-yl-2,3a,5,6,7,8-hexahydro-1H-azulen-4-one
CID 162868542
8a-Hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,8-octahydroazulen-1-one
CID 10376840
(3R,3aS,8R,8aR)-8-hydroxy-3,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-one
CID 53235904
(3S,3aS,8R)-8-hydroxy-3,8-dimethyl-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one
CID 134848089
4,6-dihydroxy-5-prop-1-en-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one
CID 134867260
1-(6-Hydroxy-3,3,6-trimethyl-7-prop-1-en-2-yl-2-bicyclo[3.2.0]heptanyl)ethanone
CID 21606008
(3R,3aR,8aS)-3-hydroxy-3-methyl-8-methylidene-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
CID 133562032
1-[2-(Hydroxymethyl)-5-(2-hydroxypropyl)-3-prop-1-en-2-ylcyclopentyl]propan-1-one
CID 148390572

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one?
The IUPAC name of (3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one (CID 57409769) is (3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one.
What is the SMILES notation for (3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one?
The canonical SMILES for (3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one is C=C(C)[C@H]1CC[C@](C)(O)[C@H]2CC(=O)[C@@H](C)[C@H]2C1.
What is the InChIKey of (3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one?
The InChIKey is BVYREQQJQGBFFO-AIUMHDJVSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)12(13)7-11/h10-13,17H,1,5-8H2,2-4H3/t10-,11-,12+,13-,15-/m0/s1.
What are the key properties of (3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one?
(3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one has a molecular weight of 236.35 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one is sourced from PubChem (CID 57409769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).