(1R,4S,5R)-4-methyl-5-[(3-methylphenyl)methoxy]-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one

C18H24O3 — CID 172571557

IUPAC(1R,4S,5R)-4-methyl-5-[(3-methylphenyl)methoxy]-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
SMILESCc1cccc(CO[C@@H]2C[C@]3(C(C)C)O[C@@]2(C)CC3=O)c1
InChIInChI=1S/C18H24O3/c1-12(2)18-10-16(17(4,21-18)9-15(18)19)20-11-14-7-5-6-13(3)8-14/h5-8,12,16H,9-11H2,1-4H3/t16-,17+,18-/m1/s1
InChIKeyBWDHAIRTDCNHGU-FGTMMUONSA-N
MW288.39 g/mol
LogP3.43
Rot. Bonds4

About (1R,4S,5R)-4-methyl-5-[(3-methylphenyl)methoxy]-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one

(1R,4S,5R)-4-methyl-5-[(3-methylphenyl)methoxy]-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one (PubChem CID 172571557) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (1R,4S,5R)-4-methyl-5-[(3-methylphenyl)methoxy]-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4S,5R)-4-methyl-5-[(3-methylphenyl)methoxy]-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
PubChem CID172571557
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(1R,4S,5R)-4-methyl-5-[(3-methylphenyl)methoxy]-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
SMILESCc1cccc(CO[C@@H]2C[C@]3(C(C)C)O[C@@]2(C)CC3=O)c1
InChIInChI=1S/C18H24O3/c1-12(2)18-10-16(17(4,21-18)9-15(18)19)20-11-14-7-5-6-13(3)8-14/h5-8,12,16H,9-11H2,1-4H3/t16-,17+,18-/m1/s1
InChIKeyBWDHAIRTDCNHGU-FGTMMUONSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-4-methyl-5-[(3-methylphenyl)methoxy]-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4S,5R)-4-methyl-5-[(3-methylphenyl)methoxy]-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one (CID 172571557) is (1R,4S,5R)-4-methyl-5-[(3-methylphenyl)methoxy]-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4S,5R)-4-methyl-5-[(3-methylphenyl)methoxy]-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4S,5R)-4-methyl-5-[(3-methylphenyl)methoxy]-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one is Cc1cccc(CO[C@@H]2C[C@]3(C(C)C)O[C@@]2(C)CC3=O)c1.
What is the InChIKey of (1R,4S,5R)-4-methyl-5-[(3-methylphenyl)methoxy]-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
The InChIKey is BWDHAIRTDCNHGU-FGTMMUONSA-N. The full InChI is InChI=1S/C18H24O3/c1-12(2)18-10-16(17(4,21-18)9-15(18)19)20-11-14-7-5-6-13(3)8-14/h5-8,12,16H,9-11H2,1-4H3/t16-,17+,18-/m1/s1.
What are the key properties of (1R,4S,5R)-4-methyl-5-[(3-methylphenyl)methoxy]-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
(1R,4S,5R)-4-methyl-5-[(3-methylphenyl)methoxy]-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one has a molecular weight of 288.39 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-4-methyl-5-[(3-methylphenyl)methoxy]-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 172571557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).