(1S,5S)-7-(2-phenylethoxy)bicyclo[3.2.0]hepta-3,6-dien-2-one

C15H14O2 — CID 11031555

IUPAC(1S,5S)-7-(2-phenylethoxy)bicyclo[3.2.0]hepta-3,6-dien-2-one
SMILESO=C1C=C[C@H]2C=C(OCCc3ccccc3)[C@@H]12
InChIInChI=1S/C15H14O2/c16-13-7-6-12-10-14(15(12)13)17-9-8-11-4-2-1-3-5-11/h1-7,10,12,15H,8-9H2/t12-,15+/m0/s1
InChIKeyPFTULASHYRLSAL-SWLSCSKDSA-N
MW226.27 g/mol
LogP2.51
Rot. Bonds4

About (1S,5S)-7-(2-phenylethoxy)bicyclo[3.2.0]hepta-3,6-dien-2-one

(1S,5S)-7-(2-phenylethoxy)bicyclo[3.2.0]hepta-3,6-dien-2-one (PubChem CID 11031555) has the molecular formula C15H14O2 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1S,5S)-7-(2-phenylethoxy)bicyclo[3.2.0]hepta-3,6-dien-2-one.

Molecular Properties

Compound Name(1S,5S)-7-(2-phenylethoxy)bicyclo[3.2.0]hepta-3,6-dien-2-one
PubChem CID11031555
Molecular FormulaC15H14O2
Molecular Weight226.27 g/mol
Exact Mass226.10
IUPAC Name(1S,5S)-7-(2-phenylethoxy)bicyclo[3.2.0]hepta-3,6-dien-2-one
SMILESO=C1C=C[C@H]2C=C(OCCc3ccccc3)[C@@H]12
InChIInChI=1S/C15H14O2/c16-13-7-6-12-10-14(15(12)13)17-9-8-11-4-2-1-3-5-11/h1-7,10,12,15H,8-9H2/t12-,15+/m0/s1
InChIKeyPFTULASHYRLSAL-SWLSCSKDSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-7-(2-phenylethoxy)bicyclo[3.2.0]hepta-3,6-dien-2-one?
The IUPAC name of (1S,5S)-7-(2-phenylethoxy)bicyclo[3.2.0]hepta-3,6-dien-2-one (CID 11031555) is (1S,5S)-7-(2-phenylethoxy)bicyclo[3.2.0]hepta-3,6-dien-2-one.
What is the SMILES notation for (1S,5S)-7-(2-phenylethoxy)bicyclo[3.2.0]hepta-3,6-dien-2-one?
The canonical SMILES for (1S,5S)-7-(2-phenylethoxy)bicyclo[3.2.0]hepta-3,6-dien-2-one is O=C1C=C[C@H]2C=C(OCCc3ccccc3)[C@@H]12.
What is the InChIKey of (1S,5S)-7-(2-phenylethoxy)bicyclo[3.2.0]hepta-3,6-dien-2-one?
The InChIKey is PFTULASHYRLSAL-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H14O2/c16-13-7-6-12-10-14(15(12)13)17-9-8-11-4-2-1-3-5-11/h1-7,10,12,15H,8-9H2/t12-,15+/m0/s1.
What are the key properties of (1S,5S)-7-(2-phenylethoxy)bicyclo[3.2.0]hepta-3,6-dien-2-one?
(1S,5S)-7-(2-phenylethoxy)bicyclo[3.2.0]hepta-3,6-dien-2-one has a molecular weight of 226.27 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-7-(2-phenylethoxy)bicyclo[3.2.0]hepta-3,6-dien-2-one is sourced from PubChem (CID 11031555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).