(1S,4S,5R)-5-[(4-methoxyphenyl)methoxy]bicyclo[2.2.1]heptan-2-one

C15H18O3 — CID 11481987

IUPAC(1S,4S,5R)-5-[(4-methoxyphenyl)methoxy]bicyclo[2.2.1]heptan-2-one
SMILESCOc1ccc(CO[C@@H]2C[C@@H]3C[C@H]2CC3=O)cc1
InChIInChI=1S/C15H18O3/c1-17-13-4-2-10(3-5-13)9-18-15-8-11-6-12(15)7-14(11)16/h2-5,11-12,15H,6-9H2,1H3/t11-,12-,15+/m0/s1
InChIKeyKSVCKTVFKQCHGL-SLEUVZQESA-N
MW246.31 g/mol
LogP2.58
Rot. Bonds4

About (1S,4S,5R)-5-[(4-methoxyphenyl)methoxy]bicyclo[2.2.1]heptan-2-one

(1S,4S,5R)-5-[(4-methoxyphenyl)methoxy]bicyclo[2.2.1]heptan-2-one (PubChem CID 11481987) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1S,4S,5R)-5-[(4-methoxyphenyl)methoxy]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4S,5R)-5-[(4-methoxyphenyl)methoxy]bicyclo[2.2.1]heptan-2-one
PubChem CID11481987
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1S,4S,5R)-5-[(4-methoxyphenyl)methoxy]bicyclo[2.2.1]heptan-2-one
SMILESCOc1ccc(CO[C@@H]2C[C@@H]3C[C@H]2CC3=O)cc1
InChIInChI=1S/C15H18O3/c1-17-13-4-2-10(3-5-13)9-18-15-8-11-6-12(15)7-14(11)16/h2-5,11-12,15H,6-9H2,1H3/t11-,12-,15+/m0/s1
InChIKeyKSVCKTVFKQCHGL-SLEUVZQESA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,4S,6S)-6-[(4-methoxyphenyl)methoxy]bicyclo[2.2.2]octan-2-one
CID 10563294
2-ethyl-3-[(4-methoxyphenyl)methoxy]-2-methylcyclobutan-1-one
CID 66367851
2-[(4-methoxyphenyl)methoxy]cyclohexan-1-one
CID 11149013
3-[(4-methoxyphenyl)methoxy]cyclobutane-1-carbaldehyde
CID 118050407
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(4S,5R)-1-benzyl-5-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
CID 134850809
2-[(4-methoxyphenyl)methoxy]cyclopentan-1-amine
CID 62109751
trans-(1R,2R)-2-[(4-methoxyphenyl)methoxy]cycloheptan-1-ol
CID 16720719
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427
(2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one
CID 58895868
1-[(4-methoxyphenyl)methoxy]spiro[3.6]decan-3-one
CID 66367641
(2R,4R,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-ol
CID 171124705

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-5-[(4-methoxyphenyl)methoxy]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4S,5R)-5-[(4-methoxyphenyl)methoxy]bicyclo[2.2.1]heptan-2-one (CID 11481987) is (1S,4S,5R)-5-[(4-methoxyphenyl)methoxy]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4S,5R)-5-[(4-methoxyphenyl)methoxy]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4S,5R)-5-[(4-methoxyphenyl)methoxy]bicyclo[2.2.1]heptan-2-one is COc1ccc(CO[C@@H]2C[C@@H]3C[C@H]2CC3=O)cc1.
What is the InChIKey of (1S,4S,5R)-5-[(4-methoxyphenyl)methoxy]bicyclo[2.2.1]heptan-2-one?
The InChIKey is KSVCKTVFKQCHGL-SLEUVZQESA-N. The full InChI is InChI=1S/C15H18O3/c1-17-13-4-2-10(3-5-13)9-18-15-8-11-6-12(15)7-14(11)16/h2-5,11-12,15H,6-9H2,1H3/t11-,12-,15+/m0/s1.
What are the key properties of (1S,4S,5R)-5-[(4-methoxyphenyl)methoxy]bicyclo[2.2.1]heptan-2-one?
(1S,4S,5R)-5-[(4-methoxyphenyl)methoxy]bicyclo[2.2.1]heptan-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-5-[(4-methoxyphenyl)methoxy]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 11481987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).