cis-(3S,5R)-3-(1-hydroxynaphthalen-2-yl)-5-phenylcyclohexan-1-one

C22H20O2 — CID 134946655

IUPACcis-(3S,5R)-3-(1-hydroxynaphthalen-2-yl)-5-phenylcyclohexan-1-one
SMILESO=C1C[C@H](c2ccccc2)C[C@H](c2ccc3ccccc3c2O)C1
InChIInChI=1S/C22H20O2/c23-19-13-17(15-6-2-1-3-7-15)12-18(14-19)21-11-10-16-8-4-5-9-20(16)22(21)24/h1-11,17-18,24H,12-14H2/t17-,18+/m1/s1
InChIKeyYMKWKDSSURUGAJ-MSOLQXFVSA-N
MW316.40 g/mol
LogP5.17
Rot. Bonds2

About cis-(3S,5R)-3-(1-hydroxynaphthalen-2-yl)-5-phenylcyclohexan-1-one

cis-(3S,5R)-3-(1-hydroxynaphthalen-2-yl)-5-phenylcyclohexan-1-one (PubChem CID 134946655) has the molecular formula C22H20O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is cis-(3S,5R)-3-(1-hydroxynaphthalen-2-yl)-5-phenylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,5R)-3-(1-hydroxynaphthalen-2-yl)-5-phenylcyclohexan-1-one
PubChem CID134946655
Molecular FormulaC22H20O2
Molecular Weight316.40 g/mol
Exact Mass316.15
IUPAC Namecis-(3S,5R)-3-(1-hydroxynaphthalen-2-yl)-5-phenylcyclohexan-1-one
SMILESO=C1C[C@H](c2ccccc2)C[C@H](c2ccc3ccccc3c2O)C1
InChIInChI=1S/C22H20O2/c23-19-13-17(15-6-2-1-3-7-15)12-18(14-19)21-11-10-16-8-4-5-9-20(16)22(21)24/h1-11,17-18,24H,12-14H2/t17-,18+/m1/s1
InChIKeyYMKWKDSSURUGAJ-MSOLQXFVSA-N
XLogP5.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.40
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(3S,5R)-3-(1-hydroxynaphthalen-2-yl)-5-phenylcyclohexan-1-one?
The IUPAC name of cis-(3S,5R)-3-(1-hydroxynaphthalen-2-yl)-5-phenylcyclohexan-1-one (CID 134946655) is cis-(3S,5R)-3-(1-hydroxynaphthalen-2-yl)-5-phenylcyclohexan-1-one.
What is the SMILES notation for cis-(3S,5R)-3-(1-hydroxynaphthalen-2-yl)-5-phenylcyclohexan-1-one?
The canonical SMILES for cis-(3S,5R)-3-(1-hydroxynaphthalen-2-yl)-5-phenylcyclohexan-1-one is O=C1C[C@H](c2ccccc2)C[C@H](c2ccc3ccccc3c2O)C1.
What is the InChIKey of cis-(3S,5R)-3-(1-hydroxynaphthalen-2-yl)-5-phenylcyclohexan-1-one?
The InChIKey is YMKWKDSSURUGAJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H20O2/c23-19-13-17(15-6-2-1-3-7-15)12-18(14-19)21-11-10-16-8-4-5-9-20(16)22(21)24/h1-11,17-18,24H,12-14H2/t17-,18+/m1/s1.
What are the key properties of cis-(3S,5R)-3-(1-hydroxynaphthalen-2-yl)-5-phenylcyclohexan-1-one?
cis-(3S,5R)-3-(1-hydroxynaphthalen-2-yl)-5-phenylcyclohexan-1-one has a molecular weight of 316.40 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,5R)-3-(1-hydroxynaphthalen-2-yl)-5-phenylcyclohexan-1-one is sourced from PubChem (CID 134946655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).