(2R,3S,4S,5R,6S)-3,4,5-tributoxy-6-[3-[(4-butoxyphenyl)methyl]-4-chlorophenyl]-2-(hydroxymethyl)-6-methoxyoxane-2-carbaldehyde

C37H55ClO8 — CID 118396443

About (2R,3S,4S,5R,6S)-3,4,5-tributoxy-6-[3-[(4-butoxyphenyl)methyl]-4-chlorophenyl]-2-(hydroxymethyl)-6-methoxyoxane-2-carbaldehyde

(2R,3S,4S,5R,6S)-3,4,5-tributoxy-6-[3-[(4-butoxyphenyl)methyl]-4-chlorophenyl]-2-(hydroxymethyl)-6-methoxyoxane-2-carbaldehyde (PubChem CID 118396443) has the molecular formula C37H55ClO8 and a molecular weight of 663.29 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-3,4,5-tributoxy-6-[3-[(4-butoxyphenyl)methyl]-4-chlorophenyl]-2-(hydroxymethyl)-6-methoxyoxane-2-carbaldehyde.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6S)-3,4,5-tributoxy-6-[3-[(4-butoxyphenyl)methyl]-4-chlorophenyl]-2-(hydroxymethyl)-6-methoxyoxane-2-carbaldehyde
• PubChem CID: 118396443
• Molecular Formula: C37H55ClO8
• Molecular Weight: 663.29 g/mol
• Exact Mass: 662.36
• IUPAC Name: (2R,3S,4S,5R,6S)-3,4,5-tributoxy-6-[3-[(4-butoxyphenyl)methyl]-4-chlorophenyl]-2-(hydroxymethyl)-6-methoxyoxane-2-carbaldehyde
• SMILES: CCCCOc1ccc(Cc2cc([C@]3(OC)O[C@](C=O)(CO)[C@@H](OCCCC)[C@H](OCCCC)[C@H]3OCCCC)ccc2Cl)cc1
• InChI: InChI=1S/C37H55ClO8/c1-6-10-20-42-31-17-14-28(15-18-31)24-29-25-30(16-19-32(29)38)37(41-5)35(45-23-13-9-4)33(43-21-11-7-2)34(44-22-12-8-3)36(26-39,27-40)46-37/h14-19,25-26,33-35,40H,6-13,20-24,27H2,1-5H3/t33-,34-,35+,36+,37-/m0/s1
• InChIKey: CKOSETJGDQSYLN-NSDPJUTJSA-N
• XLogP: 7.43
• TPSA: 92.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.29
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-3,4,5-tributoxy-6-[3-[(4-butoxyphenyl)methyl]-4-chlorophenyl]-2-(hydroxymethyl)-6-methoxyoxane-2-carbaldehyde?

The IUPAC name of (2R,3S,4S,5R,6S)-3,4,5-tributoxy-6-[3-[(4-butoxyphenyl)methyl]-4-chlorophenyl]-2-(hydroxymethyl)-6-methoxyoxane-2-carbaldehyde (CID 118396443) is (2R,3S,4S,5R,6S)-3,4,5-tributoxy-6-[3-[(4-butoxyphenyl)methyl]-4-chlorophenyl]-2-(hydroxymethyl)-6-methoxyoxane-2-carbaldehyde.

What is the SMILES notation for (2R,3S,4S,5R,6S)-3,4,5-tributoxy-6-[3-[(4-butoxyphenyl)methyl]-4-chlorophenyl]-2-(hydroxymethyl)-6-methoxyoxane-2-carbaldehyde?

The canonical SMILES for (2R,3S,4S,5R,6S)-3,4,5-tributoxy-6-[3-[(4-butoxyphenyl)methyl]-4-chlorophenyl]-2-(hydroxymethyl)-6-methoxyoxane-2-carbaldehyde is CCCCOc1ccc(Cc2cc([C@]3(OC)O[C@](C=O)(CO)[C@@H](OCCCC)[C@H](OCCCC)[C@H]3OCCCC)ccc2Cl)cc1.

What is the InChIKey of (2R,3S,4S,5R,6S)-3,4,5-tributoxy-6-[3-[(4-butoxyphenyl)methyl]-4-chlorophenyl]-2-(hydroxymethyl)-6-methoxyoxane-2-carbaldehyde?

The InChIKey is CKOSETJGDQSYLN-NSDPJUTJSA-N. The full InChI is InChI=1S/C37H55ClO8/c1-6-10-20-42-31-17-14-28(15-18-31)24-29-25-30(16-19-32(29)38)37(41-5)35(45-23-13-9-4)33(43-21-11-7-2)34(44-22-12-8-3)36(26-39,27-40)46-37/h14-19,25-26,33-35,40H,6-13,20-24,27H2,1-5H3/t33-,34-,35+,36+,37-/m0/s1.

What are the key properties of (2R,3S,4S,5R,6S)-3,4,5-tributoxy-6-[3-[(4-butoxyphenyl)methyl]-4-chlorophenyl]-2-(hydroxymethyl)-6-methoxyoxane-2-carbaldehyde?

(2R,3S,4S,5R,6S)-3,4,5-tributoxy-6-[3-[(4-butoxyphenyl)methyl]-4-chlorophenyl]-2-(hydroxymethyl)-6-methoxyoxane-2-carbaldehyde has a molecular weight of 663.29 g/mol, XLogP of 7.43, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6S)-3,4,5-tributoxy-6-[3-[(4-butoxyphenyl)methyl]-4-chlorophenyl]-2-(hydroxymethyl)-6-methoxyoxane-2-carbaldehyde is sourced from PubChem (CID 118396443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).