[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

C31H32O9 — CID 10076189

IUPAC[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
SMILESCC(=O)Oc1cc(OC(C)=O)cc([C@@H]2CC(=O)c3c(OC(C)=O)c4c(c(CC=C(C)C)c3O2)OC(C)(C)C=C4)c1
InChIInChI=1S/C31H32O9/c1-16(2)8-9-23-28-24(10-11-31(6,7)40-28)29(38-19(5)34)27-25(35)15-26(39-30(23)27)20-12-21(36-17(3)32)14-22(13-20)37-18(4)33/h8,10-14,26H,9,15H2,1-7H3/t26-/m0/s1
InChIKeyIOURYQSUWANSGI-SANMLTNESA-N
MW548.59 g/mol
LogP5.86
Rot. Bonds6

About [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

[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 (PubChem CID 10076189) has the molecular formula C31H32O9 and a molecular weight of 548.59 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID10076189
Molecular FormulaC31H32O9
Molecular Weight548.59 g/mol
Exact Mass548.20
IUPAC Name[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
SMILESCC(=O)Oc1cc(OC(C)=O)cc([C@@H]2CC(=O)c3c(OC(C)=O)c4c(c(CC=C(C)C)c3O2)OC(C)(C)C=C4)c1
InChIInChI=1S/C31H32O9/c1-16(2)8-9-23-28-24(10-11-31(6,7)40-28)29(38-19(5)34)27-25(35)15-26(39-30(23)27)20-12-21(36-17(3)32)14-22(13-20)37-18(4)33/h8,10-14,26H,9,15H2,1-7H3/t26-/m0/s1
InChIKeyIOURYQSUWANSGI-SANMLTNESA-N
XLogP5.86
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 55.86
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

8-(3,5-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 162912592
(8R)-8-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163087245
(8S)-8-(2,6-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163005115
(8R)-5-hydroxy-8-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163103639
(8S)-8-(2,4-dimethoxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 10322205
5-hydroxy-8-(8-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 14187657
8-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 12049756
5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 42607884
(2R)-5,7-dihydroxy-2-(8-hydroxy-2,2-dimethylchromen-6-yl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 163060313
(2S)-2-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 162919555
(8S)-2,2-dimethyl-10-(3-methylbut-2-enyl)-8-phenyl-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 162875405
7-hydroxy-8-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 10646583

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)Oc1cc(OC(C)=O)cc([C@@H]2CC(=O)c3c(OC(C)=O)c4c(c(CC=C(C)C)c3O2)OC(C)(C)C=C4)c1.
What is the InChIKey of [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?
The InChIKey is IOURYQSUWANSGI-SANMLTNESA-N. The full InChI is InChI=1S/C31H32O9/c1-16(2)8-9-23-28-24(10-11-31(6,7)40-28)29(38-19(5)34)27-25(35)15-26(39-30(23)27)20-12-21(36-17(3)32)14-22(13-20)37-18(4)33/h8,10-14,26H,9,15H2,1-7H3/t26-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 548.59 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 10076189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).