(1S,3S,4R)-3-[(1R,2R,4R)-2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl]bicyclo[2.2.1]hept-5-en-2-one

C14H16O2 — CID 14756710

IUPAC(1S,3S,4R)-3-[(1R,2R,4R)-2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl]bicyclo[2.2.1]hept-5-en-2-one
SMILESO=C1[C@@H]2C=C[C@@H](C2)[C@H]1[C@@]1(O)C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H16O2/c15-13-10-3-2-9(6-10)12(13)14(16)7-8-1-4-11(14)5-8/h1-4,8-12,16H,5-7H2/t8-,9+,10-,11+,12-,14-/m1/s1
InChIKeyKRJLSROHJJOJAS-PWBIQZBHSA-N
MW216.28 g/mol
LogP1.70
Rot. Bonds1

About (1S,3S,4R)-3-[(1R,2R,4R)-2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl]bicyclo[2.2.1]hept-5-en-2-one

(1S,3S,4R)-3-[(1R,2R,4R)-2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl]bicyclo[2.2.1]hept-5-en-2-one (PubChem CID 14756710) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (1S,3S,4R)-3-[(1R,2R,4R)-2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl]bicyclo[2.2.1]hept-5-en-2-one.

Molecular Properties

Compound Name(1S,3S,4R)-3-[(1R,2R,4R)-2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl]bicyclo[2.2.1]hept-5-en-2-one
PubChem CID14756710
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(1S,3S,4R)-3-[(1R,2R,4R)-2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl]bicyclo[2.2.1]hept-5-en-2-one
SMILESO=C1[C@@H]2C=C[C@@H](C2)[C@H]1[C@@]1(O)C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H16O2/c15-13-10-3-2-9(6-10)12(13)14(16)7-8-1-4-11(14)5-8/h1-4,8-12,16H,5-7H2/t8-,9+,10-,11+,12-,14-/m1/s1
InChIKeyKRJLSROHJJOJAS-PWBIQZBHSA-N
XLogP1.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-3-[(1R,2R,4R)-2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl]bicyclo[2.2.1]hept-5-en-2-one?
The IUPAC name of (1S,3S,4R)-3-[(1R,2R,4R)-2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl]bicyclo[2.2.1]hept-5-en-2-one (CID 14756710) is (1S,3S,4R)-3-[(1R,2R,4R)-2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl]bicyclo[2.2.1]hept-5-en-2-one.
What is the SMILES notation for (1S,3S,4R)-3-[(1R,2R,4R)-2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl]bicyclo[2.2.1]hept-5-en-2-one?
The canonical SMILES for (1S,3S,4R)-3-[(1R,2R,4R)-2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl]bicyclo[2.2.1]hept-5-en-2-one is O=C1[C@@H]2C=C[C@@H](C2)[C@H]1[C@@]1(O)C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,3S,4R)-3-[(1R,2R,4R)-2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl]bicyclo[2.2.1]hept-5-en-2-one?
The InChIKey is KRJLSROHJJOJAS-PWBIQZBHSA-N. The full InChI is InChI=1S/C14H16O2/c15-13-10-3-2-9(6-10)12(13)14(16)7-8-1-4-11(14)5-8/h1-4,8-12,16H,5-7H2/t8-,9+,10-,11+,12-,14-/m1/s1.
What are the key properties of (1S,3S,4R)-3-[(1R,2R,4R)-2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl]bicyclo[2.2.1]hept-5-en-2-one?
(1S,3S,4R)-3-[(1R,2R,4R)-2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl]bicyclo[2.2.1]hept-5-en-2-one has a molecular weight of 216.28 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-3-[(1R,2R,4R)-2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl]bicyclo[2.2.1]hept-5-en-2-one is sourced from PubChem (CID 14756710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).