(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-2-en-1-one

C20H20O3 — CID 11809004

IUPAC(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-2-en-1-one
SMILESO=C1C=CC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H20O3/c21-18-12-7-13-19(22-14-16-8-3-1-4-9-16)20(18)23-15-17-10-5-2-6-11-17/h1-12,19-20H,13-15H2/t19-,20-/m1/s1
InChIKeyPHZAKVRYDXRMRQ-WOJBJXKFSA-N
MW308.38 g/mol
LogP3.69
Rot. Bonds6

About (5R,6S)-5,6-bis(phenylmethoxy)cyclohex-2-en-1-one

(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-2-en-1-one (PubChem CID 11809004) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is (5R,6S)-5,6-bis(phenylmethoxy)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-2-en-1-one
PubChem CID11809004
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-2-en-1-one
SMILESO=C1C=CC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H20O3/c21-18-12-7-13-19(22-14-16-8-3-1-4-9-16)20(18)23-15-17-10-5-2-6-11-17/h1-12,19-20H,13-15H2/t19-,20-/m1/s1
InChIKeyPHZAKVRYDXRMRQ-WOJBJXKFSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5,6-bis(phenylmethoxy)cyclohex-2-en-1-one?
The IUPAC name of (5R,6S)-5,6-bis(phenylmethoxy)cyclohex-2-en-1-one (CID 11809004) is (5R,6S)-5,6-bis(phenylmethoxy)cyclohex-2-en-1-one.
What is the SMILES notation for (5R,6S)-5,6-bis(phenylmethoxy)cyclohex-2-en-1-one?
The canonical SMILES for (5R,6S)-5,6-bis(phenylmethoxy)cyclohex-2-en-1-one is O=C1C=CC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (5R,6S)-5,6-bis(phenylmethoxy)cyclohex-2-en-1-one?
The InChIKey is PHZAKVRYDXRMRQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H20O3/c21-18-12-7-13-19(22-14-16-8-3-1-4-9-16)20(18)23-15-17-10-5-2-6-11-17/h1-12,19-20H,13-15H2/t19-,20-/m1/s1.
What are the key properties of (5R,6S)-5,6-bis(phenylmethoxy)cyclohex-2-en-1-one?
(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-2-en-1-one has a molecular weight of 308.38 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5,6-bis(phenylmethoxy)cyclohex-2-en-1-one is sourced from PubChem (CID 11809004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).