[3,4,5-triacetyloxy-6-[3-chloro-4-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methyl acetate

C32H37ClO11 — CID 126752177

About [3,4,5-triacetyloxy-6-[3-chloro-4-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[3-chloro-4-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methyl acetate (PubChem CID 126752177) has the molecular formula C32H37ClO11 and a molecular weight of 633.09 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[3-chloro-4-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-[3-chloro-4-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methyl acetate
• PubChem CID: 126752177
• Molecular Formula: C32H37ClO11
• Molecular Weight: 633.09 g/mol
• Exact Mass: 632.20
• IUPAC Name: [3,4,5-triacetyloxy-6-[3-chloro-4-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methyl acetate
• SMILES: C=CCOC1(c2ccc(Cc3ccc(OCC)cc3)c(Cl)c2)OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C32H37ClO11/c1-7-15-40-32(25-12-11-24(27(33)17-25)16-23-9-13-26(14-10-23)38-8-2)31(43-22(6)37)30(42-21(5)36)29(41-20(4)35)28(44-32)18-39-19(3)34/h7,9-14,17,28-31H,1,8,15-16,18H2,2-6H3
• InChIKey: WHKGRMLZXBHEAY-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.09
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[3-chloro-4-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methyl acetate?

The IUPAC name of [3,4,5-triacetyloxy-6-[3-chloro-4-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methyl acetate (CID 126752177) is [3,4,5-triacetyloxy-6-[3-chloro-4-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4,5-triacetyloxy-6-[3-chloro-4-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methyl acetate?

The canonical SMILES for [3,4,5-triacetyloxy-6-[3-chloro-4-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methyl acetate is C=CCOC1(c2ccc(Cc3ccc(OCC)cc3)c(Cl)c2)OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4,5-triacetyloxy-6-[3-chloro-4-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methyl acetate?

The InChIKey is WHKGRMLZXBHEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClO11/c1-7-15-40-32(25-12-11-24(27(33)17-25)16-23-9-13-26(14-10-23)38-8-2)31(43-22(6)37)30(42-21(5)36)29(41-20(4)35)28(44-32)18-39-19(3)34/h7,9-14,17,28-31H,1,8,15-16,18H2,2-6H3.

What are the key properties of [3,4,5-triacetyloxy-6-[3-chloro-4-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-[3-chloro-4-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methyl acetate has a molecular weight of 633.09 g/mol, XLogP of 4.44, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[3-chloro-4-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 126752177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).