(4S)-6-acetyl-5-hydroxy-4-(4-propan-2-yloxyphenyl)-3,4-dihydrochromen-2-one

C20H20O5 — CID 99990961

IUPAC(4S)-6-acetyl-5-hydroxy-4-(4-propan-2-yloxyphenyl)-3,4-dihydrochromen-2-one
SMILESCC(=O)c1ccc2c(c1O)[C@H](c1ccc(OC(C)C)cc1)CC(=O)O2
InChIInChI=1S/C20H20O5/c1-11(2)24-14-6-4-13(5-7-14)16-10-18(22)25-17-9-8-15(12(3)21)20(23)19(16)17/h4-9,11,16,23H,10H2,1-3H3/t16-/m0/s1
InChIKeyLRBPDYZZHMWDKW-INIZCTEOSA-N
MW340.38 g/mol
LogP3.82
Rot. Bonds4

About (4S)-6-acetyl-5-hydroxy-4-(4-propan-2-yloxyphenyl)-3,4-dihydrochromen-2-one

(4S)-6-acetyl-5-hydroxy-4-(4-propan-2-yloxyphenyl)-3,4-dihydrochromen-2-one (PubChem CID 99990961) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is (4S)-6-acetyl-5-hydroxy-4-(4-propan-2-yloxyphenyl)-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(4S)-6-acetyl-5-hydroxy-4-(4-propan-2-yloxyphenyl)-3,4-dihydrochromen-2-one
PubChem CID99990961
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name(4S)-6-acetyl-5-hydroxy-4-(4-propan-2-yloxyphenyl)-3,4-dihydrochromen-2-one
SMILESCC(=O)c1ccc2c(c1O)[C@H](c1ccc(OC(C)C)cc1)CC(=O)O2
InChIInChI=1S/C20H20O5/c1-11(2)24-14-6-4-13(5-7-14)16-10-18(22)25-17-9-8-15(12(3)21)20(23)19(16)17/h4-9,11,16,23H,10H2,1-3H3/t16-/m0/s1
InChIKeyLRBPDYZZHMWDKW-INIZCTEOSA-N
XLogP3.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4R)-6-acetyl-5-hydroxy-4-phenyl-3,4-dihydrochromen-2-one
CID 99991049
6-acetyl-4-(2,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 91636673
6-acetyl-5-hydroxy-4-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-3,4-dihydrochromen-2-one
CID 91638420
3-(4-hydroxyphenyl)-10-(4-propan-2-yloxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
CID 75491285
(4R)-6-acetyl-5-hydroxy-4-quinolin-6-yl-3,4-dihydrochromen-2-one
CID 99991768
methyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate
CID 125122172
6-acetyl-5-hydroxy-4-(4-oxochromen-3-yl)-3,4-dihydrochromen-2-one
CID 91637202
(4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-(4-methylsulfanylphenyl)-3,4-dihydrochromen-2-one
CID 125122081
(12E)-22-hydroxy-4-methyl-20-(4-propan-2-yloxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
CID 71754444
(4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 125122556
7-[(4S)-6-acetyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 99994954
(4S)-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 71533318

Frequently Asked Questions

What is the IUPAC name of (4S)-6-acetyl-5-hydroxy-4-(4-propan-2-yloxyphenyl)-3,4-dihydrochromen-2-one?
The IUPAC name of (4S)-6-acetyl-5-hydroxy-4-(4-propan-2-yloxyphenyl)-3,4-dihydrochromen-2-one (CID 99990961) is (4S)-6-acetyl-5-hydroxy-4-(4-propan-2-yloxyphenyl)-3,4-dihydrochromen-2-one.
What is the SMILES notation for (4S)-6-acetyl-5-hydroxy-4-(4-propan-2-yloxyphenyl)-3,4-dihydrochromen-2-one?
The canonical SMILES for (4S)-6-acetyl-5-hydroxy-4-(4-propan-2-yloxyphenyl)-3,4-dihydrochromen-2-one is CC(=O)c1ccc2c(c1O)[C@H](c1ccc(OC(C)C)cc1)CC(=O)O2.
What is the InChIKey of (4S)-6-acetyl-5-hydroxy-4-(4-propan-2-yloxyphenyl)-3,4-dihydrochromen-2-one?
The InChIKey is LRBPDYZZHMWDKW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20O5/c1-11(2)24-14-6-4-13(5-7-14)16-10-18(22)25-17-9-8-15(12(3)21)20(23)19(16)17/h4-9,11,16,23H,10H2,1-3H3/t16-/m0/s1.
What are the key properties of (4S)-6-acetyl-5-hydroxy-4-(4-propan-2-yloxyphenyl)-3,4-dihydrochromen-2-one?
(4S)-6-acetyl-5-hydroxy-4-(4-propan-2-yloxyphenyl)-3,4-dihydrochromen-2-one has a molecular weight of 340.38 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-acetyl-5-hydroxy-4-(4-propan-2-yloxyphenyl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 99990961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).