[4-[2-[4-(3,4-dihydro-2H-pyran-5-carbonyloxy)phenyl]propan-2-yl]phenyl] 3,4-dihydro-2H-pyran-5-carboxylate

C27H28O6 — CID 91431115

IUPAC[4-[2-[4-(3,4-dihydro-2H-pyran-5-carbonyloxy)phenyl]propan-2-yl]phenyl] 3,4-dihydro-2H-pyran-5-carboxylate
SMILESCC(C)(c1ccc(OC(=O)C2=COCCC2)cc1)c1ccc(OC(=O)C2=COCCC2)cc1
InChIInChI=1S/C27H28O6/c1-27(2,21-7-11-23(12-8-21)32-25(28)19-5-3-15-30-17-19)22-9-13-24(14-10-22)33-26(29)20-6-4-16-31-18-20/h7-14,17-18H,3-6,15-16H2,1-2H3
InChIKeyHRQBIHIUASSZBA-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.21
Rot. Bonds6

About [4-[2-[4-(3,4-dihydro-2H-pyran-5-carbonyloxy)phenyl]propan-2-yl]phenyl] 3,4-dihydro-2H-pyran-5-carboxylate

[4-[2-[4-(3,4-dihydro-2H-pyran-5-carbonyloxy)phenyl]propan-2-yl]phenyl] 3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 91431115) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is [4-[2-[4-(3,4-dihydro-2H-pyran-5-carbonyloxy)phenyl]propan-2-yl]phenyl] 3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Name[4-[2-[4-(3,4-dihydro-2H-pyran-5-carbonyloxy)phenyl]propan-2-yl]phenyl] 3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID91431115
Molecular FormulaC27H28O6
Molecular Weight448.52 g/mol
Exact Mass448.19
IUPAC Name[4-[2-[4-(3,4-dihydro-2H-pyran-5-carbonyloxy)phenyl]propan-2-yl]phenyl] 3,4-dihydro-2H-pyran-5-carboxylate
SMILESCC(C)(c1ccc(OC(=O)C2=COCCC2)cc1)c1ccc(OC(=O)C2=COCCC2)cc1
InChIInChI=1S/C27H28O6/c1-27(2,21-7-11-23(12-8-21)32-25(28)19-5-3-15-30-17-19)22-9-13-24(14-10-22)33-26(29)20-6-4-16-31-18-20/h7-14,17-18H,3-6,15-16H2,1-2H3
InChIKeyHRQBIHIUASSZBA-UHFFFAOYSA-N
XLogP5.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
[4-[2-[4-[1,1-bis[4-(3,5-dihydroxybenzoyl)oxyphenyl]ethyl]phenyl]propan-2-yl]phenyl] 3,5-dihydroxybenzoate
CID 67988204
3,4-dihydro-2H-pyran-5-yl-(2,5-dimethoxyphenyl)methanone
CID 115798163
[2-(methoxymethyl)phenyl]methyl 3,4-dihydro-2H-pyran-5-carboxylate
CID 75520543
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,5-dibromo-4-hydroxybenzoate
CID 102279505
ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877
[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
CID 22959507
bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
CID 102500670
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] [4-[2-(4-trimethylsilyloxyphenyl)propan-2-yl]phenyl] carbonate
CID 170514831
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-hydroxybenzoate
CID 54208254
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 3-methylbenzoate
CID 21337971

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(3,4-dihydro-2H-pyran-5-carbonyloxy)phenyl]propan-2-yl]phenyl] 3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of [4-[2-[4-(3,4-dihydro-2H-pyran-5-carbonyloxy)phenyl]propan-2-yl]phenyl] 3,4-dihydro-2H-pyran-5-carboxylate (CID 91431115) is [4-[2-[4-(3,4-dihydro-2H-pyran-5-carbonyloxy)phenyl]propan-2-yl]phenyl] 3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for [4-[2-[4-(3,4-dihydro-2H-pyran-5-carbonyloxy)phenyl]propan-2-yl]phenyl] 3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for [4-[2-[4-(3,4-dihydro-2H-pyran-5-carbonyloxy)phenyl]propan-2-yl]phenyl] 3,4-dihydro-2H-pyran-5-carboxylate is CC(C)(c1ccc(OC(=O)C2=COCCC2)cc1)c1ccc(OC(=O)C2=COCCC2)cc1.
What is the InChIKey of [4-[2-[4-(3,4-dihydro-2H-pyran-5-carbonyloxy)phenyl]propan-2-yl]phenyl] 3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is HRQBIHIUASSZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O6/c1-27(2,21-7-11-23(12-8-21)32-25(28)19-5-3-15-30-17-19)22-9-13-24(14-10-22)33-26(29)20-6-4-16-31-18-20/h7-14,17-18H,3-6,15-16H2,1-2H3.
What are the key properties of [4-[2-[4-(3,4-dihydro-2H-pyran-5-carbonyloxy)phenyl]propan-2-yl]phenyl] 3,4-dihydro-2H-pyran-5-carboxylate?
[4-[2-[4-(3,4-dihydro-2H-pyran-5-carbonyloxy)phenyl]propan-2-yl]phenyl] 3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(3,4-dihydro-2H-pyran-5-carbonyloxy)phenyl]propan-2-yl]phenyl] 3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 91431115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).