(1S,6R)-1-[(4-methoxyphenyl)methyl]-3-methylbicyclo[4.1.0]heptane

C16H22O — CID 177443332

IUPAC(1S,6R)-1-[(4-methoxyphenyl)methyl]-3-methylbicyclo[4.1.0]heptane
SMILESCOc1ccc(C[C@]23CC(C)CC[C@@H]2C3)cc1
InChIInChI=1S/C16H22O/c1-12-3-6-14-11-16(14,9-12)10-13-4-7-15(17-2)8-5-13/h4-5,7-8,12,14H,3,6,9-11H2,1-2H3/t12?,14-,16+/m1/s1
InChIKeyNYJUHOMGXXLOET-TUJLOAKASA-N
MW230.35 g/mol
LogP4.06
Rot. Bonds3

About (1S,6R)-1-[(4-methoxyphenyl)methyl]-3-methylbicyclo[4.1.0]heptane

(1S,6R)-1-[(4-methoxyphenyl)methyl]-3-methylbicyclo[4.1.0]heptane (PubChem CID 177443332) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is (1S,6R)-1-[(4-methoxyphenyl)methyl]-3-methylbicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,6R)-1-[(4-methoxyphenyl)methyl]-3-methylbicyclo[4.1.0]heptane
PubChem CID177443332
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name(1S,6R)-1-[(4-methoxyphenyl)methyl]-3-methylbicyclo[4.1.0]heptane
SMILESCOc1ccc(C[C@]23CC(C)CC[C@@H]2C3)cc1
InChIInChI=1S/C16H22O/c1-12-3-6-14-11-16(14,9-12)10-13-4-7-15(17-2)8-5-13/h4-5,7-8,12,14H,3,6,9-11H2,1-2H3/t12?,14-,16+/m1/s1
InChIKeyNYJUHOMGXXLOET-TUJLOAKASA-N
XLogP4.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 84777463
1-methoxy-4-[(1-methoxy-4-methylcyclohexyl)methyl]benzene
CID 70921631
6-[(4-methoxyphenyl)methyl]bicyclo[3.1.0]hexan-6-ol
CID 79331242
3-[(4-methoxyphenyl)methyl]-2,3-dimethyloxetane
CID 175415747
2-[(4-methoxyphenyl)methyl]-2-methylcyclopropan-1-amine;hydrochloride
CID 71756717
1-[(4-methoxyphenyl)methyl]cyclopropan-1-amine;hydrochloride
CID 75361270
1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclobutan-1-ol
CID 103564336
2-[2-(4-methoxyphenyl)ethyl]-5-(4-methylcyclohexyl)oxane
CID 143210053
1-(cyclopropylmethyl)-4-methoxybenzene
CID 6422476
1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid
CID 79428861
2-[(4-methoxyphenyl)methyl]-2,5-dimethyl-1,3-oxazinane
CID 117226923
1-methoxy-4-[[4-(4-methylcyclohexyl)phenyl]methoxy]benzene
CID 118595910

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-1-[(4-methoxyphenyl)methyl]-3-methylbicyclo[4.1.0]heptane?
The IUPAC name of (1S,6R)-1-[(4-methoxyphenyl)methyl]-3-methylbicyclo[4.1.0]heptane (CID 177443332) is (1S,6R)-1-[(4-methoxyphenyl)methyl]-3-methylbicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,6R)-1-[(4-methoxyphenyl)methyl]-3-methylbicyclo[4.1.0]heptane?
The canonical SMILES for (1S,6R)-1-[(4-methoxyphenyl)methyl]-3-methylbicyclo[4.1.0]heptane is COc1ccc(C[C@]23CC(C)CC[C@@H]2C3)cc1.
What is the InChIKey of (1S,6R)-1-[(4-methoxyphenyl)methyl]-3-methylbicyclo[4.1.0]heptane?
The InChIKey is NYJUHOMGXXLOET-TUJLOAKASA-N. The full InChI is InChI=1S/C16H22O/c1-12-3-6-14-11-16(14,9-12)10-13-4-7-15(17-2)8-5-13/h4-5,7-8,12,14H,3,6,9-11H2,1-2H3/t12?,14-,16+/m1/s1.
What are the key properties of (1S,6R)-1-[(4-methoxyphenyl)methyl]-3-methylbicyclo[4.1.0]heptane?
(1S,6R)-1-[(4-methoxyphenyl)methyl]-3-methylbicyclo[4.1.0]heptane has a molecular weight of 230.35 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-1-[(4-methoxyphenyl)methyl]-3-methylbicyclo[4.1.0]heptane is sourced from PubChem (CID 177443332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).