[2-acetyloxy-4-[5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxopyrano[3,2-g]chromen-7-yl]phenyl] acetate

C31H30O9 — CID 162994063

IUPAC[2-acetyloxy-4-[5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxopyrano[3,2-g]chromen-7-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2coc3c(CC=C(C)C)c4c(c(OC(C)=O)c3c2=O)C=CC(C)(C)O4)cc1OC(C)=O
InChIInChI=1S/C31H30O9/c1-16(2)8-10-21-28-22(12-13-31(6,7)40-28)30(39-19(5)34)26-27(35)23(15-36-29(21)26)20-9-11-24(37-17(3)32)25(14-20)38-18(4)33/h8-9,11-15H,10H2,1-7H3
InChIKeyVRMGSKPNLWMREX-UHFFFAOYSA-N
MW546.57 g/mol
LogP5.93
Rot. Bonds6

About [2-acetyloxy-4-[5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxopyrano[3,2-g]chromen-7-yl]phenyl] acetate

[2-acetyloxy-4-[5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxopyrano[3,2-g]chromen-7-yl]phenyl] acetate (PubChem CID 162994063) has the molecular formula C31H30O9 and a molecular weight of 546.57 g/mol. Its IUPAC name is [2-acetyloxy-4-[5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxopyrano[3,2-g]chromen-7-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxopyrano[3,2-g]chromen-7-yl]phenyl] acetate
PubChem CID162994063
Molecular FormulaC31H30O9
Molecular Weight546.57 g/mol
Exact Mass546.19
IUPAC Name[2-acetyloxy-4-[5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxopyrano[3,2-g]chromen-7-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2coc3c(CC=C(C)C)c4c(c(OC(C)=O)c3c2=O)C=CC(C)(C)O4)cc1OC(C)=O
InChIInChI=1S/C31H30O9/c1-16(2)8-10-21-28-22(12-13-31(6,7)40-28)30(39-19(5)34)26-27(35)23(15-36-29(21)26)20-9-11-24(37-17(3)32)25(14-20)38-18(4)33/h8-9,11-15H,10H2,1-7H3
InChIKeyVRMGSKPNLWMREX-UHFFFAOYSA-N
XLogP5.93
TPSA118.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-7-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
CID 163094428
[7,15-diacetyloxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-6-yl] acetate
CID 44566810
(2S)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
CID 162944058
3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one
CID 163030793
[4-[7-acetyloxy-5-methoxy-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] acetate
CID 634865
[12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate
CID 139077255
2-[5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]-5-methyl-1H-pyridin-4-one
CID 164979266
5,9-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
CID 163084181
5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 15719494
[3-acetyloxy-5-[(8S)-5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxo-7,8-dihydropyrano[3,2-g]chromen-8-yl]phenyl] acetate
CID 10076189
10,22-dihydroxy-7,7,18,18-tetramethyl-15-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one
CID 162891523
[3-acetyloxy-4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate
CID 15082180

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxopyrano[3,2-g]chromen-7-yl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxopyrano[3,2-g]chromen-7-yl]phenyl] acetate (CID 162994063) is [2-acetyloxy-4-[5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxopyrano[3,2-g]chromen-7-yl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxopyrano[3,2-g]chromen-7-yl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxopyrano[3,2-g]chromen-7-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2coc3c(CC=C(C)C)c4c(c(OC(C)=O)c3c2=O)C=CC(C)(C)O4)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxopyrano[3,2-g]chromen-7-yl]phenyl] acetate?
The InChIKey is VRMGSKPNLWMREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O9/c1-16(2)8-10-21-28-22(12-13-31(6,7)40-28)30(39-19(5)34)26-27(35)23(15-36-29(21)26)20-9-11-24(37-17(3)32)25(14-20)38-18(4)33/h8-9,11-15H,10H2,1-7H3.
What are the key properties of [2-acetyloxy-4-[5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxopyrano[3,2-g]chromen-7-yl]phenyl] acetate?
[2-acetyloxy-4-[5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxopyrano[3,2-g]chromen-7-yl]phenyl] acetate has a molecular weight of 546.57 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxopyrano[3,2-g]chromen-7-yl]phenyl] acetate is sourced from PubChem (CID 162994063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).