(1S,2R,3R,4S)-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2,3-dimethylbicyclo[2.2.1]heptan-2-ol

C15H26O2 — CID 98105563

IUPAC(1S,2R,3R,4S)-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2,3-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC(C)=CC[C@@H](O)[C@@]1(C)[C@H]2CC[C@@H](C2)[C@@]1(C)O
InChIInChI=1S/C15H26O2/c1-10(2)5-8-13(16)14(3)11-6-7-12(9-11)15(14,4)17/h5,11-13,16-17H,6-9H2,1-4H3/t11-,12-,13+,14+,15+/m0/s1
InChIKeyVORYVMSYLVEJBA-VQJWOFKYSA-N
MW238.37 g/mol
LogP2.89
Rot. Bonds3

About (1S,2R,3R,4S)-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2,3-dimethylbicyclo[2.2.1]heptan-2-ol

(1S,2R,3R,4S)-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2,3-dimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 98105563) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2,3-dimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2,3-dimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID98105563
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1S,2R,3R,4S)-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2,3-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC(C)=CC[C@@H](O)[C@@]1(C)[C@H]2CC[C@@H](C2)[C@@]1(C)O
InChIInChI=1S/C15H26O2/c1-10(2)5-8-13(16)14(3)11-6-7-12(9-11)15(14,4)17/h5,11-13,16-17H,6-9H2,1-4H3/t11-,12-,13+,14+,15+/m0/s1
InChIKeyVORYVMSYLVEJBA-VQJWOFKYSA-N
XLogP2.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.89
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

(1R,2R,3R,4S)-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2,3-dimethylbicyclo[2.2.1]heptan-2-ol
CID 97032089
(1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pent-3-en-1-ol
CID 131067453
7-(1-isocyano-4-methylpent-3-enyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 170691330
(1R,4S)-2-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-ol
CID 164833501
2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-diene
CID 58242815
4-methyl-1-(oxiran-2-yl)pent-3-en-1-ol
CID 23045524
(1S,3aR,6R,7S,7aS)-2-(cyclohexylmethyl)-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol
CID 73440994
4-methyl-1-(piperidin-4-ylamino)pent-3-en-1-ol
CID 146386714
(1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane
CID 57070071
(3R)-2,6-dimethylhept-5-en-3-ol
CID 141014300
4-methyl-1-[(1-methylpiperidin-4-yl)amino]pent-3-en-1-ol
CID 146386676
(1S)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)bicyclo[2.2.1]heptane
CID 90472923

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2,3-dimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2R,3R,4S)-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2,3-dimethylbicyclo[2.2.1]heptan-2-ol (CID 98105563) is (1S,2R,3R,4S)-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2,3-dimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,3R,4S)-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2,3-dimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,3R,4S)-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2,3-dimethylbicyclo[2.2.1]heptan-2-ol is CC(C)=CC[C@@H](O)[C@@]1(C)[C@H]2CC[C@@H](C2)[C@@]1(C)O.
What is the InChIKey of (1S,2R,3R,4S)-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2,3-dimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is VORYVMSYLVEJBA-VQJWOFKYSA-N. The full InChI is InChI=1S/C15H26O2/c1-10(2)5-8-13(16)14(3)11-6-7-12(9-11)15(14,4)17/h5,11-13,16-17H,6-9H2,1-4H3/t11-,12-,13+,14+,15+/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2,3-dimethylbicyclo[2.2.1]heptan-2-ol?
(1S,2R,3R,4S)-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2,3-dimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 238.37 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2,3-dimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 98105563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).