(1R,2S,3S,4S,5R)-5-(hydroxymethyl)-4-methyl-3-prop-2-enylbicyclo[2.2.2]octan-2-ol

C13H22O2 — CID 15511691

IUPAC(1R,2S,3S,4S,5R)-5-(hydroxymethyl)-4-methyl-3-prop-2-enylbicyclo[2.2.2]octan-2-ol
SMILESC=CC[C@@H]1[C@@H](O)[C@@H]2CC[C@@]1(C)[C@H](CO)C2
InChIInChI=1S/C13H22O2/c1-3-4-11-12(15)9-5-6-13(11,2)10(7-9)8-14/h3,9-12,14-15H,1,4-8H2,2H3/t9-,10+,11-,12+,13+/m1/s1
InChIKeyYCXYDLQYFGMDBD-FHUSYTEZSA-N
MW210.32 g/mol
LogP1.97
Rot. Bonds3

About (1R,2S,3S,4S,5R)-5-(hydroxymethyl)-4-methyl-3-prop-2-enylbicyclo[2.2.2]octan-2-ol

(1R,2S,3S,4S,5R)-5-(hydroxymethyl)-4-methyl-3-prop-2-enylbicyclo[2.2.2]octan-2-ol (PubChem CID 15511691) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1R,2S,3S,4S,5R)-5-(hydroxymethyl)-4-methyl-3-prop-2-enylbicyclo[2.2.2]octan-2-ol.

Molecular Properties

Compound Name(1R,2S,3S,4S,5R)-5-(hydroxymethyl)-4-methyl-3-prop-2-enylbicyclo[2.2.2]octan-2-ol
PubChem CID15511691
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1R,2S,3S,4S,5R)-5-(hydroxymethyl)-4-methyl-3-prop-2-enylbicyclo[2.2.2]octan-2-ol
SMILESC=CC[C@@H]1[C@@H](O)[C@@H]2CC[C@@]1(C)[C@H](CO)C2
InChIInChI=1S/C13H22O2/c1-3-4-11-12(15)9-5-6-13(11,2)10(7-9)8-14/h3,9-12,14-15H,1,4-8H2,2H3/t9-,10+,11-,12+,13+/m1/s1
InChIKeyYCXYDLQYFGMDBD-FHUSYTEZSA-N
XLogP1.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,4S)-7-(hydroxymethyl)-1-methylbicyclo[2.2.1]heptan-2-ol
CID 130991408
(1S,2S,4S,7R)-7-(hydroxymethyl)-1-methylbicyclo[2.2.1]heptan-2-ol
CID 129321284
(1R,2S,3S,4aS,4bS,8aS,10aS)-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-prop-2-enyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-3-ol
CID 102471984
(1R,2S,3R,4S)-3-prop-2-enylbicyclo[2.2.1]heptan-2-ol
CID 11137354
(1S,3S,4R)-4-[(4S,7aR)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 11427263
cis-(2S,4S)-4-hydroxy-1-methyl-2-prop-2-enylcyclohexane-1-carboxylic acid
CID 67842177
(1S,3S,4R)-4-[(1E,7aS)-1-ethylidene-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 70801793
3,13,16-trimethyl-17-prop-2-enyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 171642748
4-tert-butyl-1-methyl-2-prop-2-enylcyclohexan-1-ol;propane
CID 144805649
(3,3-dimethyl-8-bicyclo[3.2.1]octanyl)methanol
CID 115013484
[(1S)-2,2-dimethylcyclobutyl]methanol
CID 129404662
1,1-dimethyl-2-prop-2-enylcyclopropane
CID 534921

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,5R)-5-(hydroxymethyl)-4-methyl-3-prop-2-enylbicyclo[2.2.2]octan-2-ol?
The IUPAC name of (1R,2S,3S,4S,5R)-5-(hydroxymethyl)-4-methyl-3-prop-2-enylbicyclo[2.2.2]octan-2-ol (CID 15511691) is (1R,2S,3S,4S,5R)-5-(hydroxymethyl)-4-methyl-3-prop-2-enylbicyclo[2.2.2]octan-2-ol.
What is the SMILES notation for (1R,2S,3S,4S,5R)-5-(hydroxymethyl)-4-methyl-3-prop-2-enylbicyclo[2.2.2]octan-2-ol?
The canonical SMILES for (1R,2S,3S,4S,5R)-5-(hydroxymethyl)-4-methyl-3-prop-2-enylbicyclo[2.2.2]octan-2-ol is C=CC[C@@H]1[C@@H](O)[C@@H]2CC[C@@]1(C)[C@H](CO)C2.
What is the InChIKey of (1R,2S,3S,4S,5R)-5-(hydroxymethyl)-4-methyl-3-prop-2-enylbicyclo[2.2.2]octan-2-ol?
The InChIKey is YCXYDLQYFGMDBD-FHUSYTEZSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-11-12(15)9-5-6-13(11,2)10(7-9)8-14/h3,9-12,14-15H,1,4-8H2,2H3/t9-,10+,11-,12+,13+/m1/s1.
What are the key properties of (1R,2S,3S,4S,5R)-5-(hydroxymethyl)-4-methyl-3-prop-2-enylbicyclo[2.2.2]octan-2-ol?
(1R,2S,3S,4S,5R)-5-(hydroxymethyl)-4-methyl-3-prop-2-enylbicyclo[2.2.2]octan-2-ol has a molecular weight of 210.32 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,5R)-5-(hydroxymethyl)-4-methyl-3-prop-2-enylbicyclo[2.2.2]octan-2-ol is sourced from PubChem (CID 15511691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).