(1R,4R,5R)-5-(hydroxymethyl)-7-methylidene-4-prop-2-enylbicyclo[3.2.1]octan-2-one

C13H18O2 — CID 44541799

IUPAC(1R,4R,5R)-5-(hydroxymethyl)-7-methylidene-4-prop-2-enylbicyclo[3.2.1]octan-2-one
SMILESC=CC[C@@H]1CC(=O)[C@@H]2C[C@@]1(CO)CC2=C
InChIInChI=1S/C13H18O2/c1-3-4-10-5-12(15)11-7-13(10,8-14)6-9(11)2/h3,10-11,14H,1-2,4-8H2/t10-,11-,13-/m1/s1
InChIKeySUIBIJKFZFZKRL-NQBHXWOUSA-N
MW206.28 g/mol
LogP2.10
Rot. Bonds3

About (1R,4R,5R)-5-(hydroxymethyl)-7-methylidene-4-prop-2-enylbicyclo[3.2.1]octan-2-one

(1R,4R,5R)-5-(hydroxymethyl)-7-methylidene-4-prop-2-enylbicyclo[3.2.1]octan-2-one (PubChem CID 44541799) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1R,4R,5R)-5-(hydroxymethyl)-7-methylidene-4-prop-2-enylbicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R,4R,5R)-5-(hydroxymethyl)-7-methylidene-4-prop-2-enylbicyclo[3.2.1]octan-2-one
PubChem CID44541799
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1R,4R,5R)-5-(hydroxymethyl)-7-methylidene-4-prop-2-enylbicyclo[3.2.1]octan-2-one
SMILESC=CC[C@@H]1CC(=O)[C@@H]2C[C@@]1(CO)CC2=C
InChIInChI=1S/C13H18O2/c1-3-4-10-5-12(15)11-7-13(10,8-14)6-9(11)2/h3,10-11,14H,1-2,4-8H2/t10-,11-,13-/m1/s1
InChIKeySUIBIJKFZFZKRL-NQBHXWOUSA-N
XLogP2.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4R,5R)-5-(hydroxymethyl)-7-methylidene-4-prop-2-enylbicyclo[3.2.1]octan-2-one with MolForge

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Related Compounds

6-(Hydroxymethyl)-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decan-8-one
CID 14258983
(1R,7R)-7-(hydroxymethyl)-3,3-dimethyl-8-methylidenetricyclo[5.4.0.02,9]undecan-10-one
CID 172463918
(1S,4R,6R,9S)-4-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one
CID 24776843
(1S,4S,6R,9S)-4-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one
CID 24776845
(1S,4S,6S,9S)-4-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one
CID 24776846
(2R)-2-[(2S)-4-hydroxybutan-2-yl]-4,4-dimethyl-2-prop-2-enylcyclopentan-1-one
CID 134860842
4-Hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one
CID 134963804
(5S)-8-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-prop-1-en-2-ylbicyclo[3.2.1]octan-6-one
CID 134968808
(4S,6R)-4-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one
CID 135017767
(4R,6R)-4-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one
CID 135040732
(4S,6S)-4-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one
CID 135040762
(3aS,6R,7R,7aR)-7-(hydroxymethyl)-3a-methyl-3-methylidene-6-propan-2-yl-1,2,5,6,7,7a-hexahydroinden-4-one
CID 135045786

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-5-(hydroxymethyl)-7-methylidene-4-prop-2-enylbicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R,4R,5R)-5-(hydroxymethyl)-7-methylidene-4-prop-2-enylbicyclo[3.2.1]octan-2-one (CID 44541799) is (1R,4R,5R)-5-(hydroxymethyl)-7-methylidene-4-prop-2-enylbicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R,4R,5R)-5-(hydroxymethyl)-7-methylidene-4-prop-2-enylbicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R,4R,5R)-5-(hydroxymethyl)-7-methylidene-4-prop-2-enylbicyclo[3.2.1]octan-2-one is C=CC[C@@H]1CC(=O)[C@@H]2C[C@@]1(CO)CC2=C.
What is the InChIKey of (1R,4R,5R)-5-(hydroxymethyl)-7-methylidene-4-prop-2-enylbicyclo[3.2.1]octan-2-one?
The InChIKey is SUIBIJKFZFZKRL-NQBHXWOUSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-4-10-5-12(15)11-7-13(10,8-14)6-9(11)2/h3,10-11,14H,1-2,4-8H2/t10-,11-,13-/m1/s1.
What are the key properties of (1R,4R,5R)-5-(hydroxymethyl)-7-methylidene-4-prop-2-enylbicyclo[3.2.1]octan-2-one?
(1R,4R,5R)-5-(hydroxymethyl)-7-methylidene-4-prop-2-enylbicyclo[3.2.1]octan-2-one has a molecular weight of 206.28 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-5-(hydroxymethyl)-7-methylidene-4-prop-2-enylbicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 44541799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).