(2R,3S)-2-(4-methoxyphenyl)-3-methyl-7-(oxan-2-yloxy)-2,3-dihydrochromen-4-one

C22H24O5 — CID 15453893

IUPAC(2R,3S)-2-(4-methoxyphenyl)-3-methyl-7-(oxan-2-yloxy)-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2Oc3cc(OC4CCCCO4)ccc3C(=O)[C@H]2C)cc1
InChIInChI=1S/C22H24O5/c1-14-21(23)18-11-10-17(26-20-5-3-4-12-25-20)13-19(18)27-22(14)15-6-8-16(24-2)9-7-15/h6-11,13-14,20,22H,3-5,12H2,1-2H3/t14-,20?,22-/m1/s1
InChIKeyKBPWPJBALSMCIC-BOLFVOFMSA-N
MW368.43 g/mol
LogP4.55
Rot. Bonds4

About (2R,3S)-2-(4-methoxyphenyl)-3-methyl-7-(oxan-2-yloxy)-2,3-dihydrochromen-4-one

(2R,3S)-2-(4-methoxyphenyl)-3-methyl-7-(oxan-2-yloxy)-2,3-dihydrochromen-4-one (PubChem CID 15453893) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is (2R,3S)-2-(4-methoxyphenyl)-3-methyl-7-(oxan-2-yloxy)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R,3S)-2-(4-methoxyphenyl)-3-methyl-7-(oxan-2-yloxy)-2,3-dihydrochromen-4-one
PubChem CID15453893
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name(2R,3S)-2-(4-methoxyphenyl)-3-methyl-7-(oxan-2-yloxy)-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2Oc3cc(OC4CCCCO4)ccc3C(=O)[C@H]2C)cc1
InChIInChI=1S/C22H24O5/c1-14-21(23)18-11-10-17(26-20-5-3-4-12-25-20)13-19(18)27-22(14)15-6-8-16(24-2)9-7-15/h6-11,13-14,20,22H,3-5,12H2,1-2H3/t14-,20?,22-/m1/s1
InChIKeyKBPWPJBALSMCIC-BOLFVOFMSA-N
XLogP4.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(4-methoxyphenyl)-3-methyl-7-(oxan-2-yloxy)-2,3-dihydrochromen-4-one?
The IUPAC name of (2R,3S)-2-(4-methoxyphenyl)-3-methyl-7-(oxan-2-yloxy)-2,3-dihydrochromen-4-one (CID 15453893) is (2R,3S)-2-(4-methoxyphenyl)-3-methyl-7-(oxan-2-yloxy)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R,3S)-2-(4-methoxyphenyl)-3-methyl-7-(oxan-2-yloxy)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R,3S)-2-(4-methoxyphenyl)-3-methyl-7-(oxan-2-yloxy)-2,3-dihydrochromen-4-one is COc1ccc([C@@H]2Oc3cc(OC4CCCCO4)ccc3C(=O)[C@H]2C)cc1.
What is the InChIKey of (2R,3S)-2-(4-methoxyphenyl)-3-methyl-7-(oxan-2-yloxy)-2,3-dihydrochromen-4-one?
The InChIKey is KBPWPJBALSMCIC-BOLFVOFMSA-N. The full InChI is InChI=1S/C22H24O5/c1-14-21(23)18-11-10-17(26-20-5-3-4-12-25-20)13-19(18)27-22(14)15-6-8-16(24-2)9-7-15/h6-11,13-14,20,22H,3-5,12H2,1-2H3/t14-,20?,22-/m1/s1.
What are the key properties of (2R,3S)-2-(4-methoxyphenyl)-3-methyl-7-(oxan-2-yloxy)-2,3-dihydrochromen-4-one?
(2R,3S)-2-(4-methoxyphenyl)-3-methyl-7-(oxan-2-yloxy)-2,3-dihydrochromen-4-one has a molecular weight of 368.43 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(4-methoxyphenyl)-3-methyl-7-(oxan-2-yloxy)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 15453893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).