(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde

C43H39ClF2O7 — CID 118377862

About (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde

(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde (PubChem CID 118377862) has the molecular formula C43H39ClF2O7 and a molecular weight of 741.23 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde.

Molecular Properties

• Compound Name: (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde
• PubChem CID: 118377862
• Molecular Formula: C43H39ClF2O7
• Molecular Weight: 741.23 g/mol
• Exact Mass: 740.24
• IUPAC Name: (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde
• SMILES: CCOc1ccc(Cc2cc([C@]34OC[C@](C=O)(O3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2Cl)c(F)c1F
• InChI: InChI=1S/C43H39ClF2O7/c1-2-48-36-21-18-32(37(45)38(36)46)22-33-23-34(19-20-35(33)44)43-41(51-26-31-16-10-5-11-17-31)39(49-24-29-12-6-3-7-13-29)40(42(27-47,53-43)28-52-43)50-25-30-14-8-4-9-15-30/h3-21,23,27,39-41H,2,22,24-26,28H2,1H3/t39-,40-,41+,42-,43-/m0/s1
• InChIKey: JHVNOMPCASTGRR-AQOUKQHESA-N
• XLogP: 8.51
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.23
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde (CID 118377862) is (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde.

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

The canonical SMILES for (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde is CCOc1ccc(Cc2cc([C@]34OC[C@](C=O)(O3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2Cl)c(F)c1F.

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

The InChIKey is JHVNOMPCASTGRR-AQOUKQHESA-N. The full InChI is InChI=1S/C43H39ClF2O7/c1-2-48-36-21-18-32(37(45)38(36)46)22-33-23-34(19-20-35(33)44)43-41(51-26-31-16-10-5-11-17-31)39(49-24-29-12-6-3-7-13-29)40(42(27-47,53-43)28-52-43)50-25-30-14-8-4-9-15-30/h3-21,23,27,39-41H,2,22,24-26,28H2,1H3/t39-,40-,41+,42-,43-/m0/s1.

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

(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde has a molecular weight of 741.23 g/mol, XLogP of 8.51, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde is sourced from PubChem (CID 118377862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).