(4S,8S)-4-[(4-methoxyphenyl)methoxy]-8-methyloxocan-2-one

C16H22O4 — CID 11097870

IUPAC(4S,8S)-4-[(4-methoxyphenyl)methoxy]-8-methyloxocan-2-one
SMILESCOc1ccc(CO[C@H]2CCC[C@H](C)OC(=O)C2)cc1
InChIInChI=1S/C16H22O4/c1-12-4-3-5-15(10-16(17)20-12)19-11-13-6-8-14(18-2)9-7-13/h6-9,12,15H,3-5,10-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyBNVXJJRDOFTMIY-WFASDCNBSA-N
MW278.35 g/mol
LogP3.09
Rot. Bonds4

About (4S,8S)-4-[(4-methoxyphenyl)methoxy]-8-methyloxocan-2-one

(4S,8S)-4-[(4-methoxyphenyl)methoxy]-8-methyloxocan-2-one (PubChem CID 11097870) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (4S,8S)-4-[(4-methoxyphenyl)methoxy]-8-methyloxocan-2-one.

Molecular Properties

Compound Name(4S,8S)-4-[(4-methoxyphenyl)methoxy]-8-methyloxocan-2-one
PubChem CID11097870
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(4S,8S)-4-[(4-methoxyphenyl)methoxy]-8-methyloxocan-2-one
SMILESCOc1ccc(CO[C@H]2CCC[C@H](C)OC(=O)C2)cc1
InChIInChI=1S/C16H22O4/c1-12-4-3-5-15(10-16(17)20-12)19-11-13-6-8-14(18-2)9-7-13/h6-9,12,15H,3-5,10-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyBNVXJJRDOFTMIY-WFASDCNBSA-N
XLogP3.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,8S)-4-[(4-methoxyphenyl)methoxy]-8-methyloxocan-2-one?
The IUPAC name of (4S,8S)-4-[(4-methoxyphenyl)methoxy]-8-methyloxocan-2-one (CID 11097870) is (4S,8S)-4-[(4-methoxyphenyl)methoxy]-8-methyloxocan-2-one.
What is the SMILES notation for (4S,8S)-4-[(4-methoxyphenyl)methoxy]-8-methyloxocan-2-one?
The canonical SMILES for (4S,8S)-4-[(4-methoxyphenyl)methoxy]-8-methyloxocan-2-one is COc1ccc(CO[C@H]2CCC[C@H](C)OC(=O)C2)cc1.
What is the InChIKey of (4S,8S)-4-[(4-methoxyphenyl)methoxy]-8-methyloxocan-2-one?
The InChIKey is BNVXJJRDOFTMIY-WFASDCNBSA-N. The full InChI is InChI=1S/C16H22O4/c1-12-4-3-5-15(10-16(17)20-12)19-11-13-6-8-14(18-2)9-7-13/h6-9,12,15H,3-5,10-11H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of (4S,8S)-4-[(4-methoxyphenyl)methoxy]-8-methyloxocan-2-one?
(4S,8S)-4-[(4-methoxyphenyl)methoxy]-8-methyloxocan-2-one has a molecular weight of 278.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-4-[(4-methoxyphenyl)methoxy]-8-methyloxocan-2-one is sourced from PubChem (CID 11097870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).