(1S,6S)-3-(2-phenylmethoxypropan-2-yl)bicyclo[4.1.0]heptane

C17H24O — CID 11042990

IUPAC(1S,6S)-3-(2-phenylmethoxypropan-2-yl)bicyclo[4.1.0]heptane
SMILESCC(C)(OCc1ccccc1)C1CC[C@H]2C[C@H]2C1
InChIInChI=1S/C17H24O/c1-17(2,16-9-8-14-10-15(14)11-16)18-12-13-6-4-3-5-7-13/h3-7,14-16H,8-12H2,1-2H3/t14-,15-,16?/m0/s1
InChIKeyNEPKTLNMBTULIH-KSCSMHSMSA-N
MW244.38 g/mol
LogP4.42
Rot. Bonds4

About (1S,6S)-3-(2-phenylmethoxypropan-2-yl)bicyclo[4.1.0]heptane

(1S,6S)-3-(2-phenylmethoxypropan-2-yl)bicyclo[4.1.0]heptane (PubChem CID 11042990) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is (1S,6S)-3-(2-phenylmethoxypropan-2-yl)bicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,6S)-3-(2-phenylmethoxypropan-2-yl)bicyclo[4.1.0]heptane
PubChem CID11042990
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name(1S,6S)-3-(2-phenylmethoxypropan-2-yl)bicyclo[4.1.0]heptane
SMILESCC(C)(OCc1ccccc1)C1CC[C@H]2C[C@H]2C1
InChIInChI=1S/C17H24O/c1-17(2,16-9-8-14-10-15(14)11-16)18-12-13-6-4-3-5-7-13/h3-7,14-16H,8-12H2,1-2H3/t14-,15-,16?/m0/s1
InChIKeyNEPKTLNMBTULIH-KSCSMHSMSA-N
XLogP4.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-cyclohexyl-2-phenylmethoxypropanenitrile
CID 154277038
4-methylheptan-4-yloxymethylbenzene
CID 20782055
(2S,3S,4R)-3,4-bis(phenylmethoxy)-2-(2-phenylmethoxypropan-2-yl)-3,4-dihydro-2H-pyran
CID 11729971
(3-bromo-2,3-dimethylbutan-2-yl)oxymethylbenzene
CID 13234795
(2-methyl-2-phenylmethoxypropyl)benzene
CID 86203864
(1,1-difluoro-2,2-dimethylpropoxy)methylbenzene
CID 58044547
N-methyl-2-phenylmethoxypropan-2-amine
CID 144538471
2,3-dimethyl-3-phenylmethoxybutan-2-ol
CID 14223230
5-tert-butyl-2-phenylmethoxypiperidine
CID 167076549
4-tert-butyl-1-phenylmethoxypiperidine
CID 12722207
(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethylbenzene
CID 114772524
trifluoro(2-phenylmethoxypropan-2-yl)boranuide
CID 153353035

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-3-(2-phenylmethoxypropan-2-yl)bicyclo[4.1.0]heptane?
The IUPAC name of (1S,6S)-3-(2-phenylmethoxypropan-2-yl)bicyclo[4.1.0]heptane (CID 11042990) is (1S,6S)-3-(2-phenylmethoxypropan-2-yl)bicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,6S)-3-(2-phenylmethoxypropan-2-yl)bicyclo[4.1.0]heptane?
The canonical SMILES for (1S,6S)-3-(2-phenylmethoxypropan-2-yl)bicyclo[4.1.0]heptane is CC(C)(OCc1ccccc1)C1CC[C@H]2C[C@H]2C1.
What is the InChIKey of (1S,6S)-3-(2-phenylmethoxypropan-2-yl)bicyclo[4.1.0]heptane?
The InChIKey is NEPKTLNMBTULIH-KSCSMHSMSA-N. The full InChI is InChI=1S/C17H24O/c1-17(2,16-9-8-14-10-15(14)11-16)18-12-13-6-4-3-5-7-13/h3-7,14-16H,8-12H2,1-2H3/t14-,15-,16?/m0/s1.
What are the key properties of (1S,6S)-3-(2-phenylmethoxypropan-2-yl)bicyclo[4.1.0]heptane?
(1S,6S)-3-(2-phenylmethoxypropan-2-yl)bicyclo[4.1.0]heptane has a molecular weight of 244.38 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-3-(2-phenylmethoxypropan-2-yl)bicyclo[4.1.0]heptane is sourced from PubChem (CID 11042990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).