(1S,2S,3S,4R,5S)-2,3,4-tributoxy-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid

C34H45ClF2O8 — CID 118396465

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

(1S,2S,3S,4R,5S)-2,3,4-tributoxy-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid (PubChem CID 118396465) has the molecular formula C34H45ClF2O8 and a molecular weight of 655.18 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S)-2,3,4-tributoxy-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,3S,4R,5S)-2,3,4-tributoxy-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid
• PubChem CID: 118396465
• Molecular Formula: C34H45ClF2O8
• Molecular Weight: 655.18 g/mol
• Exact Mass: 654.28
• IUPAC Name: (1S,2S,3S,4R,5S)-2,3,4-tributoxy-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid
• SMILES: CCCCO[C@@H]1[C@@H](OCCCC)[C@@]2(c3ccc(Cl)c(Cc4ccc(OCC)c(F)c4F)c3)OC[C@](C(=O)O)(O2)[C@H]1OCCCC
• InChI: InChI=1S/C34H45ClF2O8/c1-5-9-16-41-29-30(42-17-10-6-2)33(32(38)39)21-44-34(45-33,31(29)43-18-11-7-3)24-13-14-25(35)23(20-24)19-22-12-15-26(40-8-4)28(37)27(22)36/h12-15,20,29-31H,5-11,16-19,21H2,1-4H3,(H,38,39)/t29-,30-,31+,33-,34-/m0/s1
• InChIKey: WINOKCMCAIOHCV-AJGKOHEOSA-N
• XLogP: 7.20
• TPSA: 92.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.18
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,2S,3S,4R,5S)-2,3,4-tributoxy-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid (CID 118396465) is (1S,2S,3S,4R,5S)-2,3,4-tributoxy-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid.

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

The canonical SMILES for (1S,2S,3S,4R,5S)-2,3,4-tributoxy-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid is CCCCO[C@@H]1[C@@H](OCCCC)[C@@]2(c3ccc(Cl)c(Cc4ccc(OCC)c(F)c4F)c3)OC[C@](C(=O)O)(O2)[C@H]1OCCCC.

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

The InChIKey is WINOKCMCAIOHCV-AJGKOHEOSA-N. The full InChI is InChI=1S/C34H45ClF2O8/c1-5-9-16-41-29-30(42-17-10-6-2)33(32(38)39)21-44-34(45-33,31(29)43-18-11-7-3)24-13-14-25(35)23(20-24)19-22-12-15-26(40-8-4)28(37)27(22)36/h12-15,20,29-31H,5-11,16-19,21H2,1-4H3,(H,38,39)/t29-,30-,31+,33-,34-/m0/s1.

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

(1S,2S,3S,4R,5S)-2,3,4-tributoxy-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid has a molecular weight of 655.18 g/mol, XLogP of 7.20, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,4R,5S)-2,3,4-tributoxy-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid is sourced from PubChem (CID 118396465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).