(4S)-4-phenylmethoxycycloheptan-1-one

C14H18O2 — CID 124560825

IUPAC(4S)-4-phenylmethoxycycloheptan-1-one
SMILESO=C1CCC[C@H](OCc2ccccc2)CC1
InChIInChI=1S/C14H18O2/c15-13-7-4-8-14(10-9-13)16-11-12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2/t14-/m0/s1
InChIKeyYBNKHAYZJGDPKP-AWEZNQCLSA-N
MW218.30 g/mol
LogP3.11
Rot. Bonds3

About (4S)-4-phenylmethoxycycloheptan-1-one

(4S)-4-phenylmethoxycycloheptan-1-one (PubChem CID 124560825) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (4S)-4-phenylmethoxycycloheptan-1-one.

Molecular Properties

Compound Name(4S)-4-phenylmethoxycycloheptan-1-one
PubChem CID124560825
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(4S)-4-phenylmethoxycycloheptan-1-one
SMILESO=C1CCC[C@H](OCc2ccccc2)CC1
InChIInChI=1S/C14H18O2/c15-13-7-4-8-14(10-9-13)16-11-12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2/t14-/m0/s1
InChIKeyYBNKHAYZJGDPKP-AWEZNQCLSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

azane;cyclopentyloxymethylbenzene
CID 69411306
4-[(4-fluorophenyl)methoxy]cyclohexan-1-one
CID 58923671
1-methyl-6-phenylmethoxyazepan-3-one
CID 118230331
5-(phenylmethoxymethyl)cyclooctan-1-one
CID 10900938
3-[(3-bromophenyl)methoxy]cyclohexan-1-one
CID 82826289
4-(2,3-dihydro-1H-inden-5-ylmethoxy)cyclohexan-1-one
CID 113414209
4-phenylmethoxyazepane
CID 63716383
4-benzylcycloheptan-1-one
CID 57223081
4-phenylmethoxyoxane
CID 66554133
(4-oxocycloheptyl) benzoate
CID 24971560
4-phenylmethoxyazepane-1-carboxylic acid
CID 77320736
(4-phenylcyclohexyl)oxymethylbenzene
CID 11043723

Frequently Asked Questions

What is the IUPAC name of (4S)-4-phenylmethoxycycloheptan-1-one?
The IUPAC name of (4S)-4-phenylmethoxycycloheptan-1-one (CID 124560825) is (4S)-4-phenylmethoxycycloheptan-1-one.
What is the SMILES notation for (4S)-4-phenylmethoxycycloheptan-1-one?
The canonical SMILES for (4S)-4-phenylmethoxycycloheptan-1-one is O=C1CCC[C@H](OCc2ccccc2)CC1.
What is the InChIKey of (4S)-4-phenylmethoxycycloheptan-1-one?
The InChIKey is YBNKHAYZJGDPKP-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18O2/c15-13-7-4-8-14(10-9-13)16-11-12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2/t14-/m0/s1.
What are the key properties of (4S)-4-phenylmethoxycycloheptan-1-one?
(4S)-4-phenylmethoxycycloheptan-1-one has a molecular weight of 218.30 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-phenylmethoxycycloheptan-1-one is sourced from PubChem (CID 124560825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).