[2-[4-(4-methylbenzoyl)oxyphenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzoate

C29H28O7 — CID 20588619

IUPAC[2-[4-(4-methylbenzoyl)oxyphenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C3OCC4OCCC(OC(=O)c5ccc(C)cc5)C4O3)cc2)cc1
InChIInChI=1S/C29H28O7/c1-18-3-7-20(8-4-18)27(30)34-23-13-11-22(12-14-23)29-33-17-25-26(36-29)24(15-16-32-25)35-28(31)21-9-5-19(2)6-10-21/h3-14,24-26,29H,15-17H2,1-2H3
InChIKeyURPNJXGXUUYBCV-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.95
Rot. Bonds5

About [2-[4-(4-methylbenzoyl)oxyphenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzoate

[2-[4-(4-methylbenzoyl)oxyphenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzoate (PubChem CID 20588619) has the molecular formula C29H28O7 and a molecular weight of 488.54 g/mol. Its IUPAC name is [2-[4-(4-methylbenzoyl)oxyphenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[4-(4-methylbenzoyl)oxyphenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzoate
PubChem CID20588619
Molecular FormulaC29H28O7
Molecular Weight488.54 g/mol
Exact Mass488.18
IUPAC Name[2-[4-(4-methylbenzoyl)oxyphenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C3OCC4OCCC(OC(=O)c5ccc(C)cc5)C4O3)cc2)cc1
InChIInChI=1S/C29H28O7/c1-18-3-7-20(8-4-18)27(30)34-23-13-11-22(12-14-23)29-33-17-25-26(36-29)24(15-16-32-25)35-28(31)21-9-5-19(2)6-10-21/h3-14,24-26,29H,15-17H2,1-2H3
InChIKeyURPNJXGXUUYBCV-UHFFFAOYSA-N
XLogP4.95
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylbenzoyl)oxyphenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzoate?
The IUPAC name of [2-[4-(4-methylbenzoyl)oxyphenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzoate (CID 20588619) is [2-[4-(4-methylbenzoyl)oxyphenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzoate.
What is the SMILES notation for [2-[4-(4-methylbenzoyl)oxyphenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzoate?
The canonical SMILES for [2-[4-(4-methylbenzoyl)oxyphenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C3OCC4OCCC(OC(=O)c5ccc(C)cc5)C4O3)cc2)cc1.
What is the InChIKey of [2-[4-(4-methylbenzoyl)oxyphenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzoate?
The InChIKey is URPNJXGXUUYBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O7/c1-18-3-7-20(8-4-18)27(30)34-23-13-11-22(12-14-23)29-33-17-25-26(36-29)24(15-16-32-25)35-28(31)21-9-5-19(2)6-10-21/h3-14,24-26,29H,15-17H2,1-2H3.
What are the key properties of [2-[4-(4-methylbenzoyl)oxyphenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzoate?
[2-[4-(4-methylbenzoyl)oxyphenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzoate has a molecular weight of 488.54 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylbenzoyl)oxyphenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzoate is sourced from PubChem (CID 20588619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).