(1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;ethane

C38H41ClO6 — CID 144812951

About (1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;ethane

(1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;ethane (PubChem CID 144812951) has the molecular formula C38H41ClO6 and a molecular weight of 629.19 g/mol. Its IUPAC name is (1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;ethane.

Molecular Properties

• Compound Name: (1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;ethane
• PubChem CID: 144812951
• Molecular Formula: C38H41ClO6
• Molecular Weight: 629.19 g/mol
• Exact Mass: 628.26
• IUPAC Name: (1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;ethane
• SMILES: CC.CCOc1ccc(Cc2cc([C@]34CC(OCc5ccccc5)[C@H](OCc5ccccc5)[C@](C=O)(CO3)O4)ccc2Cl)cc1
• InChI: InChI=1S/C36H35ClO6.C2H6/c1-2-39-31-16-13-26(14-17-31)19-29-20-30(15-18-32(29)37)36-21-33(40-22-27-9-5-3-6-10-27)34(35(24-38,43-36)25-42-36)41-23-28-11-7-4-8-12-28;1-2/h3-18,20,24,33-34H,2,19,21-23,25H2,1H3;1-2H3/t33?,34-,35-,36+;/m0./s1
• InChIKey: DPPNBFBHVQCXMG-YBDJRLCMSA-N
• XLogP: 8.07
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.19
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;ethane?

The IUPAC name of (1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;ethane (CID 144812951) is (1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;ethane.

What is the SMILES notation for (1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;ethane?

The canonical SMILES for (1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;ethane is CC.CCOc1ccc(Cc2cc([C@]34CC(OCc5ccccc5)[C@H](OCc5ccccc5)[C@](C=O)(CO3)O4)ccc2Cl)cc1.

What is the InChIKey of (1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;ethane?

The InChIKey is DPPNBFBHVQCXMG-YBDJRLCMSA-N. The full InChI is InChI=1S/C36H35ClO6.C2H6/c1-2-39-31-16-13-26(14-17-31)19-29-20-30(15-18-32(29)37)36-21-33(40-22-27-9-5-3-6-10-27)34(35(24-38,43-36)25-42-36)41-23-28-11-7-4-8-12-28;1-2/h3-18,20,24,33-34H,2,19,21-23,25H2,1H3;1-2H3/t33?,34-,35-,36+;/m0./s1.

What are the key properties of (1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;ethane?

(1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;ethane has a molecular weight of 629.19 g/mol, XLogP of 8.07, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;ethane is sourced from PubChem (CID 144812951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).