cis-(3S,4S)-3-(hydroxymethyl)-3,4,5-trimethyl-2-phenylcyclopentan-1-one

C15H20O2 — CID 59110776

IUPACcis-(3S,4S)-3-(hydroxymethyl)-3,4,5-trimethyl-2-phenylcyclopentan-1-one
SMILESCC1C(=O)C(c2ccccc2)[C@@](C)(CO)[C@H]1C
InChIInChI=1S/C15H20O2/c1-10-11(2)15(3,9-16)13(14(10)17)12-7-5-4-6-8-12/h4-8,10-11,13,16H,9H2,1-3H3/t10?,11-,13?,15-/m0/s1
InChIKeyMPXRGKORDUMBSQ-RBCQTBGTSA-N
MW232.32 g/mol
LogP2.62
Rot. Bonds2

About cis-(3S,4S)-3-(hydroxymethyl)-3,4,5-trimethyl-2-phenylcyclopentan-1-one

cis-(3S,4S)-3-(hydroxymethyl)-3,4,5-trimethyl-2-phenylcyclopentan-1-one (PubChem CID 59110776) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is cis-(3S,4S)-3-(hydroxymethyl)-3,4,5-trimethyl-2-phenylcyclopentan-1-one.

Molecular Properties

Compound Namecis-(3S,4S)-3-(hydroxymethyl)-3,4,5-trimethyl-2-phenylcyclopentan-1-one
PubChem CID59110776
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Namecis-(3S,4S)-3-(hydroxymethyl)-3,4,5-trimethyl-2-phenylcyclopentan-1-one
SMILESCC1C(=O)C(c2ccccc2)[C@@](C)(CO)[C@H]1C
InChIInChI=1S/C15H20O2/c1-10-11(2)15(3,9-16)13(14(10)17)12-7-5-4-6-8-12/h4-8,10-11,13,16H,9H2,1-3H3/t10?,11-,13?,15-/m0/s1
InChIKeyMPXRGKORDUMBSQ-RBCQTBGTSA-N
XLogP2.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(3S,4S)-3-(hydroxymethyl)-3,4,5-trimethyl-2-phenylcyclopentan-1-one?
The IUPAC name of cis-(3S,4S)-3-(hydroxymethyl)-3,4,5-trimethyl-2-phenylcyclopentan-1-one (CID 59110776) is cis-(3S,4S)-3-(hydroxymethyl)-3,4,5-trimethyl-2-phenylcyclopentan-1-one.
What is the SMILES notation for cis-(3S,4S)-3-(hydroxymethyl)-3,4,5-trimethyl-2-phenylcyclopentan-1-one?
The canonical SMILES for cis-(3S,4S)-3-(hydroxymethyl)-3,4,5-trimethyl-2-phenylcyclopentan-1-one is CC1C(=O)C(c2ccccc2)[C@@](C)(CO)[C@H]1C.
What is the InChIKey of cis-(3S,4S)-3-(hydroxymethyl)-3,4,5-trimethyl-2-phenylcyclopentan-1-one?
The InChIKey is MPXRGKORDUMBSQ-RBCQTBGTSA-N. The full InChI is InChI=1S/C15H20O2/c1-10-11(2)15(3,9-16)13(14(10)17)12-7-5-4-6-8-12/h4-8,10-11,13,16H,9H2,1-3H3/t10?,11-,13?,15-/m0/s1.
What are the key properties of cis-(3S,4S)-3-(hydroxymethyl)-3,4,5-trimethyl-2-phenylcyclopentan-1-one?
cis-(3S,4S)-3-(hydroxymethyl)-3,4,5-trimethyl-2-phenylcyclopentan-1-one has a molecular weight of 232.32 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4S)-3-(hydroxymethyl)-3,4,5-trimethyl-2-phenylcyclopentan-1-one is sourced from PubChem (CID 59110776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).