[4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2-(2,2-dimethylpropoxycarbonyloxy)phenyl] 2,2-dimethylpropyl carbonate

C27H34O9 — CID 123335915

IUPAC[4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2-(2,2-dimethylpropoxycarbonyloxy)phenyl] 2,2-dimethylpropyl carbonate
SMILESCC(C)(C)COC(=O)Oc1ccc(C2CCc3c(O)cc(O)cc3O2)cc1OC(=O)OCC(C)(C)C
InChIInChI=1S/C27H34O9/c1-26(2,3)14-32-24(30)35-21-9-7-16(11-23(21)36-25(31)33-15-27(4,5)6)20-10-8-18-19(29)12-17(28)13-22(18)34-20/h7,9,11-13,20,28-29H,8,10,14-15H2,1-6H3
InChIKeyQCQJPMOWKCXXJQ-UHFFFAOYSA-N
MW502.56 g/mol
LogP6.29
Rot. Bonds5

About [4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2-(2,2-dimethylpropoxycarbonyloxy)phenyl] 2,2-dimethylpropyl carbonate

[4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2-(2,2-dimethylpropoxycarbonyloxy)phenyl] 2,2-dimethylpropyl carbonate (PubChem CID 123335915) has the molecular formula C27H34O9 and a molecular weight of 502.56 g/mol. Its IUPAC name is [4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2-(2,2-dimethylpropoxycarbonyloxy)phenyl] 2,2-dimethylpropyl carbonate.

Molecular Properties

Compound Name[4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2-(2,2-dimethylpropoxycarbonyloxy)phenyl] 2,2-dimethylpropyl carbonate
PubChem CID123335915
Molecular FormulaC27H34O9
Molecular Weight502.56 g/mol
Exact Mass502.22
IUPAC Name[4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2-(2,2-dimethylpropoxycarbonyloxy)phenyl] 2,2-dimethylpropyl carbonate
SMILESCC(C)(C)COC(=O)Oc1ccc(C2CCc3c(O)cc(O)cc3O2)cc1OC(=O)OCC(C)(C)C
InChIInChI=1S/C27H34O9/c1-26(2,3)14-32-24(30)35-21-9-7-16(11-23(21)36-25(31)33-15-27(4,5)6)20-10-8-18-19(29)12-17(28)13-22(18)34-20/h7,9,11-13,20,28-29H,8,10,14-15H2,1-6H3
InChIKeyQCQJPMOWKCXXJQ-UHFFFAOYSA-N
XLogP6.29
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2-(2,2-dimethylpropoxycarbonyloxy)phenyl] 2,2-dimethylpropyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol
CID 25232840
2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol
CID 150798747
[2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate
CID 86271617
(2E,4Z)-2-ethyl-4,5-dimethoxyhepta-2,4,6-trienoic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol;methoxymethane
CID 142907419
3,4-dihydroxybenzoic acid;5-[(2S)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol
CID 166479592
[(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate
CID 162662101
[4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2,6-dihydroxyphenyl] N-ethylcarbamate;fluoro 2-fluoro-3,4,5-trihydroxybenzoate
CID 166479689
ethyl 2-[5-[(2R)-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyphenoxy]acetate
CID 90388104
[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] hexadecanoate
CID 101343762
[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
CID 102421449
[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 10882910
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromene
CID 13045742

Frequently Asked Questions

What is the IUPAC name of [4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2-(2,2-dimethylpropoxycarbonyloxy)phenyl] 2,2-dimethylpropyl carbonate?
The IUPAC name of [4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2-(2,2-dimethylpropoxycarbonyloxy)phenyl] 2,2-dimethylpropyl carbonate (CID 123335915) is [4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2-(2,2-dimethylpropoxycarbonyloxy)phenyl] 2,2-dimethylpropyl carbonate.
What is the SMILES notation for [4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2-(2,2-dimethylpropoxycarbonyloxy)phenyl] 2,2-dimethylpropyl carbonate?
The canonical SMILES for [4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2-(2,2-dimethylpropoxycarbonyloxy)phenyl] 2,2-dimethylpropyl carbonate is CC(C)(C)COC(=O)Oc1ccc(C2CCc3c(O)cc(O)cc3O2)cc1OC(=O)OCC(C)(C)C.
What is the InChIKey of [4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2-(2,2-dimethylpropoxycarbonyloxy)phenyl] 2,2-dimethylpropyl carbonate?
The InChIKey is QCQJPMOWKCXXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O9/c1-26(2,3)14-32-24(30)35-21-9-7-16(11-23(21)36-25(31)33-15-27(4,5)6)20-10-8-18-19(29)12-17(28)13-22(18)34-20/h7,9,11-13,20,28-29H,8,10,14-15H2,1-6H3.
What are the key properties of [4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2-(2,2-dimethylpropoxycarbonyloxy)phenyl] 2,2-dimethylpropyl carbonate?
[4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2-(2,2-dimethylpropoxycarbonyloxy)phenyl] 2,2-dimethylpropyl carbonate has a molecular weight of 502.56 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2-(2,2-dimethylpropoxycarbonyloxy)phenyl] 2,2-dimethylpropyl carbonate is sourced from PubChem (CID 123335915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).