(2R,3R,6S)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one

C23H28O2 — CID 100971552

IUPAC(2R,3R,6S)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@H]([C@@H](O)c2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C23H28O2/c1-15(2)20-14-9-16(3)21(23(20)25)22(24)19-12-10-18(11-13-19)17-7-5-4-6-8-17/h4-8,10-13,15-16,20-22,24H,9,14H2,1-3H3/t16-,20+,21-,22+/m1/s1
InChIKeyJLBHTGXFDNZNJL-ZJMJOCHXSA-N
MW336.48 g/mol
LogP5.27
Rot. Bonds4

About (2R,3R,6S)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one

(2R,3R,6S)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one (PubChem CID 100971552) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (2R,3R,6S)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3R,6S)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one
PubChem CID100971552
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name(2R,3R,6S)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@H]([C@@H](O)c2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C23H28O2/c1-15(2)20-14-9-16(3)21(23(20)25)22(24)19-12-10-18(11-13-19)17-7-5-4-6-8-17/h4-8,10-13,15-16,20-22,24H,9,14H2,1-3H3/t16-,20+,21-,22+/m1/s1
InChIKeyJLBHTGXFDNZNJL-ZJMJOCHXSA-N
XLogP5.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6S)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one?
The IUPAC name of (2R,3R,6S)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one (CID 100971552) is (2R,3R,6S)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for (2R,3R,6S)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one?
The canonical SMILES for (2R,3R,6S)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one is CC(C)[C@@H]1CC[C@@H](C)[C@H]([C@@H](O)c2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of (2R,3R,6S)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one?
The InChIKey is JLBHTGXFDNZNJL-ZJMJOCHXSA-N. The full InChI is InChI=1S/C23H28O2/c1-15(2)20-14-9-16(3)21(23(20)25)22(24)19-12-10-18(11-13-19)17-7-5-4-6-8-17/h4-8,10-13,15-16,20-22,24H,9,14H2,1-3H3/t16-,20+,21-,22+/m1/s1.
What are the key properties of (2R,3R,6S)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one?
(2R,3R,6S)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one has a molecular weight of 336.48 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6S)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 100971552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).