[2,3-diacetyloxy-4-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]cyclopentyl]methyl acetate

C27H26O10 — CID 59294986

IUPAC[2,3-diacetyloxy-4-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]cyclopentyl]methyl acetate
SMILESCC(=O)OCC1CC(Oc2ccc(-c3cc(=O)c4ccccc4o3)cc2O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C27H26O10/c1-14(28)33-13-18-11-25(27(35-16(3)30)26(18)34-15(2)29)37-23-9-8-17(10-21(23)32)24-12-20(31)19-6-4-5-7-22(19)36-24/h4-10,12,18,25-27,32H,11,13H2,1-3H3
InChIKeyLDFXCZKYPXWMDA-UHFFFAOYSA-N
MW510.50 g/mol
LogP3.36
Rot. Bonds7

About [2,3-diacetyloxy-4-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]cyclopentyl]methyl acetate

[2,3-diacetyloxy-4-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]cyclopentyl]methyl acetate (PubChem CID 59294986) has the molecular formula C27H26O10 and a molecular weight of 510.50 g/mol. Its IUPAC name is [2,3-diacetyloxy-4-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]cyclopentyl]methyl acetate.

Molecular Properties

Compound Name[2,3-diacetyloxy-4-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]cyclopentyl]methyl acetate
PubChem CID59294986
Molecular FormulaC27H26O10
Molecular Weight510.50 g/mol
Exact Mass510.15
IUPAC Name[2,3-diacetyloxy-4-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]cyclopentyl]methyl acetate
SMILESCC(=O)OCC1CC(Oc2ccc(-c3cc(=O)c4ccccc4o3)cc2O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C27H26O10/c1-14(28)33-13-18-11-25(27(35-16(3)30)26(18)34-15(2)29)37-23-9-8-17(10-21(23)32)24-12-20(31)19-6-4-5-7-22(19)36-24/h4-10,12,18,25-27,32H,11,13H2,1-3H3
InChIKeyLDFXCZKYPXWMDA-UHFFFAOYSA-N
XLogP3.36
TPSA138.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-hydroxy-4-[(2S,3S,4S,5R)-2,3,4-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxybenzoate
CID 162694737
sodium;2-(3,4-dihydroxyphenyl)chromen-4-one;ethoxyethane;hydride;2-[3-hydroxy-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;[(3R,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,5S,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate;trifluoroborane
CID 161346770
sodium;[3,4-diacetyloxy-5-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]oxolan-2-yl]methyl acetate;2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-(4-oxochromen-2-yl)phenolate;2-(3,4-dihydroxyphenyl)chromen-4-one;ethoxyethane;(3,4,5-triacetyloxyoxolan-2-yl)methyl acetate;trifluoroborane
CID 157296672
2-[3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 161346769
2-[3-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 90473841
2-(3-hydroxy-4-propan-2-ylphenyl)chromen-4-one
CID 170553002
2-(3-amino-4-hydroxyphenyl)chromen-4-one
CID 10422373
2-(3,4-dimethoxyphenyl)chromen-4-one
CID 158873505
2-(4-acetylphenyl)chromen-4-one
CID 66553887
[(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate
CID 71499927
[(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate
CID 153447573
2-[4-methoxy-3-[2-[2-methoxy-5-(4-oxochromen-2-yl)phenyl]ethynyl]phenyl]chromen-4-one
CID 102579300

Frequently Asked Questions

What is the IUPAC name of [2,3-diacetyloxy-4-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]cyclopentyl]methyl acetate?
The IUPAC name of [2,3-diacetyloxy-4-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]cyclopentyl]methyl acetate (CID 59294986) is [2,3-diacetyloxy-4-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]cyclopentyl]methyl acetate.
What is the SMILES notation for [2,3-diacetyloxy-4-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]cyclopentyl]methyl acetate?
The canonical SMILES for [2,3-diacetyloxy-4-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]cyclopentyl]methyl acetate is CC(=O)OCC1CC(Oc2ccc(-c3cc(=O)c4ccccc4o3)cc2O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [2,3-diacetyloxy-4-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]cyclopentyl]methyl acetate?
The InChIKey is LDFXCZKYPXWMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O10/c1-14(28)33-13-18-11-25(27(35-16(3)30)26(18)34-15(2)29)37-23-9-8-17(10-21(23)32)24-12-20(31)19-6-4-5-7-22(19)36-24/h4-10,12,18,25-27,32H,11,13H2,1-3H3.
What are the key properties of [2,3-diacetyloxy-4-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]cyclopentyl]methyl acetate?
[2,3-diacetyloxy-4-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]cyclopentyl]methyl acetate has a molecular weight of 510.50 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-diacetyloxy-4-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]cyclopentyl]methyl acetate is sourced from PubChem (CID 59294986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).