(1R,2R,3S,4R,6S)-3-[(Z)-5-phenylpent-1-enyl]-7-oxatricyclo[4.3.0.02,4]nonan-8-one

C19H22O2 — CID 134974283

IUPAC(1R,2R,3S,4R,6S)-3-[(Z)-5-phenylpent-1-enyl]-7-oxatricyclo[4.3.0.02,4]nonan-8-one
SMILESO=C1C[C@@H]2[C@H]3[C@@H](/C=C\CCCc4ccccc4)[C@H]3C[C@@H]2O1
InChIInChI=1S/C19H22O2/c20-18-12-16-17(21-18)11-15-14(19(15)16)10-6-2-5-9-13-7-3-1-4-8-13/h1,3-4,6-8,10,14-17,19H,2,5,9,11-12H2/b10-6-/t14-,15+,16-,17-,19-/m0/s1
InChIKeyIGYWDFIZOGORRX-VUSPLPSBSA-N
MW282.38 g/mol
LogP3.76
Rot. Bonds5

About (1R,2R,3S,4R,6S)-3-[(Z)-5-phenylpent-1-enyl]-7-oxatricyclo[4.3.0.02,4]nonan-8-one

(1R,2R,3S,4R,6S)-3-[(Z)-5-phenylpent-1-enyl]-7-oxatricyclo[4.3.0.02,4]nonan-8-one (PubChem CID 134974283) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is (1R,2R,3S,4R,6S)-3-[(Z)-5-phenylpent-1-enyl]-7-oxatricyclo[4.3.0.02,4]nonan-8-one.

Molecular Properties

Compound Name(1R,2R,3S,4R,6S)-3-[(Z)-5-phenylpent-1-enyl]-7-oxatricyclo[4.3.0.02,4]nonan-8-one
PubChem CID134974283
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name(1R,2R,3S,4R,6S)-3-[(Z)-5-phenylpent-1-enyl]-7-oxatricyclo[4.3.0.02,4]nonan-8-one
SMILESO=C1C[C@@H]2[C@H]3[C@@H](/C=C\CCCc4ccccc4)[C@H]3C[C@@H]2O1
InChIInChI=1S/C19H22O2/c20-18-12-16-17(21-18)11-15-14(19(15)16)10-6-2-5-9-13-7-3-1-4-8-13/h1,3-4,6-8,10,14-17,19H,2,5,9,11-12H2/b10-6-/t14-,15+,16-,17-,19-/m0/s1
InChIKeyIGYWDFIZOGORRX-VUSPLPSBSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,6S)-3-[(Z)-5-phenylpent-1-enyl]-7-oxatricyclo[4.3.0.02,4]nonan-8-one?
The IUPAC name of (1R,2R,3S,4R,6S)-3-[(Z)-5-phenylpent-1-enyl]-7-oxatricyclo[4.3.0.02,4]nonan-8-one (CID 134974283) is (1R,2R,3S,4R,6S)-3-[(Z)-5-phenylpent-1-enyl]-7-oxatricyclo[4.3.0.02,4]nonan-8-one.
What is the SMILES notation for (1R,2R,3S,4R,6S)-3-[(Z)-5-phenylpent-1-enyl]-7-oxatricyclo[4.3.0.02,4]nonan-8-one?
The canonical SMILES for (1R,2R,3S,4R,6S)-3-[(Z)-5-phenylpent-1-enyl]-7-oxatricyclo[4.3.0.02,4]nonan-8-one is O=C1C[C@@H]2[C@H]3[C@@H](/C=C\CCCc4ccccc4)[C@H]3C[C@@H]2O1.
What is the InChIKey of (1R,2R,3S,4R,6S)-3-[(Z)-5-phenylpent-1-enyl]-7-oxatricyclo[4.3.0.02,4]nonan-8-one?
The InChIKey is IGYWDFIZOGORRX-VUSPLPSBSA-N. The full InChI is InChI=1S/C19H22O2/c20-18-12-16-17(21-18)11-15-14(19(15)16)10-6-2-5-9-13-7-3-1-4-8-13/h1,3-4,6-8,10,14-17,19H,2,5,9,11-12H2/b10-6-/t14-,15+,16-,17-,19-/m0/s1.
What are the key properties of (1R,2R,3S,4R,6S)-3-[(Z)-5-phenylpent-1-enyl]-7-oxatricyclo[4.3.0.02,4]nonan-8-one?
(1R,2R,3S,4R,6S)-3-[(Z)-5-phenylpent-1-enyl]-7-oxatricyclo[4.3.0.02,4]nonan-8-one has a molecular weight of 282.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,6S)-3-[(Z)-5-phenylpent-1-enyl]-7-oxatricyclo[4.3.0.02,4]nonan-8-one is sourced from PubChem (CID 134974283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).