(5R,6S)-5-methoxy-6-phenylmethoxycyclohex-2-en-1-one

C14H16O3 — CID 15071517

IUPAC(5R,6S)-5-methoxy-6-phenylmethoxycyclohex-2-en-1-one
SMILESCO[C@@H]1CC=CC(=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C14H16O3/c1-16-13-9-5-8-12(15)14(13)17-10-11-6-3-2-4-7-11/h2-8,13-14H,9-10H2,1H3/t13-,14-/m1/s1
InChIKeyKGCDPLUOCMBBAM-ZIAGYGMSSA-N
MW232.28 g/mol
LogP2.12
Rot. Bonds4

About (5R,6S)-5-methoxy-6-phenylmethoxycyclohex-2-en-1-one

(5R,6S)-5-methoxy-6-phenylmethoxycyclohex-2-en-1-one (PubChem CID 15071517) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (5R,6S)-5-methoxy-6-phenylmethoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R,6S)-5-methoxy-6-phenylmethoxycyclohex-2-en-1-one
PubChem CID15071517
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(5R,6S)-5-methoxy-6-phenylmethoxycyclohex-2-en-1-one
SMILESCO[C@@H]1CC=CC(=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C14H16O3/c1-16-13-9-5-8-12(15)14(13)17-10-11-6-3-2-4-7-11/h2-8,13-14H,9-10H2,1H3/t13-,14-/m1/s1
InChIKeyKGCDPLUOCMBBAM-ZIAGYGMSSA-N
XLogP2.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-methoxy-6-phenylmethoxycyclohex-2-en-1-one?
The IUPAC name of (5R,6S)-5-methoxy-6-phenylmethoxycyclohex-2-en-1-one (CID 15071517) is (5R,6S)-5-methoxy-6-phenylmethoxycyclohex-2-en-1-one.
What is the SMILES notation for (5R,6S)-5-methoxy-6-phenylmethoxycyclohex-2-en-1-one?
The canonical SMILES for (5R,6S)-5-methoxy-6-phenylmethoxycyclohex-2-en-1-one is CO[C@@H]1CC=CC(=O)[C@H]1OCc1ccccc1.
What is the InChIKey of (5R,6S)-5-methoxy-6-phenylmethoxycyclohex-2-en-1-one?
The InChIKey is KGCDPLUOCMBBAM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H16O3/c1-16-13-9-5-8-12(15)14(13)17-10-11-6-3-2-4-7-11/h2-8,13-14H,9-10H2,1H3/t13-,14-/m1/s1.
What are the key properties of (5R,6S)-5-methoxy-6-phenylmethoxycyclohex-2-en-1-one?
(5R,6S)-5-methoxy-6-phenylmethoxycyclohex-2-en-1-one has a molecular weight of 232.28 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-methoxy-6-phenylmethoxycyclohex-2-en-1-one is sourced from PubChem (CID 15071517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).