(5S)-8-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-prop-1-en-2-ylbicyclo[3.2.1]octan-6-one

C15H22O2 — CID 134968808

IUPAC(5S)-8-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-prop-1-en-2-ylbicyclo[3.2.1]octan-6-one
SMILESC=CC(O)C1C2CC(=O)[C@@]1(C)CCC2C(=C)C
InChIInChI=1S/C15H22O2/c1-5-12(16)14-11-8-13(17)15(14,4)7-6-10(11)9(2)3/h5,10-12,14,16H,1-2,6-8H2,3-4H3/t10?,11?,12?,14?,15-/m1/s1
InChIKeyPQPGGGMJEIMWCR-FNAKGOALSA-N
MW234.34 g/mol
LogP2.73
Rot. Bonds3

About (5S)-8-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-prop-1-en-2-ylbicyclo[3.2.1]octan-6-one

(5S)-8-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-prop-1-en-2-ylbicyclo[3.2.1]octan-6-one (PubChem CID 134968808) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (5S)-8-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-prop-1-en-2-ylbicyclo[3.2.1]octan-6-one.

Molecular Properties

Compound Name(5S)-8-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-prop-1-en-2-ylbicyclo[3.2.1]octan-6-one
PubChem CID134968808
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(5S)-8-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-prop-1-en-2-ylbicyclo[3.2.1]octan-6-one
SMILESC=CC(O)C1C2CC(=O)[C@@]1(C)CCC2C(=C)C
InChIInChI=1S/C15H22O2/c1-5-12(16)14-11-8-13(17)15(14,4)7-6-10(11)9(2)3/h5,10-12,14,16H,1-2,6-8H2,3-4H3/t10?,11?,12?,14?,15-/m1/s1
InChIKeyPQPGGGMJEIMWCR-FNAKGOALSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5S)-8-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-prop-1-en-2-ylbicyclo[3.2.1]octan-6-one with MolForge

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Related Compounds

(3aS,5aS,7S,10aS,10bR)-7-hydroxy-3a,5a-dimethyl-8-methylidene-1-propan-2-yl-3,5,6,7,9,10,10a,10b-octahydrocyclohepta[e]inden-4-one
CID 10335108
(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
(1R,6S,7S)-6-hydroxy-3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecan-10-one
CID 172447333
(1R,4R,5R)-5-(hydroxymethyl)-7-methylidene-4-prop-2-enylbicyclo[3.2.1]octan-2-one
CID 44541799
(3R,5S,6R,7R,9R)-5-hydroxy-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one
CID 135010767
(1S,5S)-2-ethenyl-1-(hydroxymethyl)-6-methylidenebicyclo[3.2.1]octan-8-one
CID 146168419
(1S,3aS,4R,6R,8aR)-6-hydroxy-1,5,5,8a-tetramethyl-1,2,3,3a,4,5,6,8a-octahydro-1,4-methanoazulen-9-one
CID 162623229
(1S)-2-ethenyl-1-(hydroxymethyl)-6-methylidenebicyclo[3.2.1]octan-8-one
CID 164687262
3-(1-Hydroxyprop-2-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 69974467
(1S,5R,6R,7R,9R,10S)-9-buta-1,3-dien-2-yl-7-hydroxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one
CID 155708812
(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-7-hydroxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one
CID 164710698
(3aR,4R,6R,7R,7aR)-7-ethenyl-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
CID 10585146

Frequently Asked Questions

What is the IUPAC name of (5S)-8-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-prop-1-en-2-ylbicyclo[3.2.1]octan-6-one?
The IUPAC name of (5S)-8-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-prop-1-en-2-ylbicyclo[3.2.1]octan-6-one (CID 134968808) is (5S)-8-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-prop-1-en-2-ylbicyclo[3.2.1]octan-6-one.
What is the SMILES notation for (5S)-8-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-prop-1-en-2-ylbicyclo[3.2.1]octan-6-one?
The canonical SMILES for (5S)-8-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-prop-1-en-2-ylbicyclo[3.2.1]octan-6-one is C=CC(O)C1C2CC(=O)[C@@]1(C)CCC2C(=C)C.
What is the InChIKey of (5S)-8-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-prop-1-en-2-ylbicyclo[3.2.1]octan-6-one?
The InChIKey is PQPGGGMJEIMWCR-FNAKGOALSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-12(16)14-11-8-13(17)15(14,4)7-6-10(11)9(2)3/h5,10-12,14,16H,1-2,6-8H2,3-4H3/t10?,11?,12?,14?,15-/m1/s1.
What are the key properties of (5S)-8-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-prop-1-en-2-ylbicyclo[3.2.1]octan-6-one?
(5S)-8-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-prop-1-en-2-ylbicyclo[3.2.1]octan-6-one has a molecular weight of 234.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-prop-1-en-2-ylbicyclo[3.2.1]octan-6-one is sourced from PubChem (CID 134968808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).