3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[2-(2,2,5-trimethyl-1,3-dioxolan-4-yl)ethoxy]oxane

C35H43FO7 — CID 123888468

IUPAC3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[2-(2,2,5-trimethyl-1,3-dioxolan-4-yl)ethoxy]oxane
SMILESCC1OC(C)(C)OC1CCOC1OC(COCc2ccccc2)C(F)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C35H43FO7/c1-25-29(43-35(2,3)42-25)19-20-38-34-33(40-23-28-17-11-6-12-18-28)32(39-22-27-15-9-5-10-16-27)31(36)30(41-34)24-37-21-26-13-7-4-8-14-26/h4-18,25,29-34H,19-24H2,1-3H3
InChIKeyMVSNHGRKRVBVCY-UHFFFAOYSA-N
MW594.72 g/mol
LogP6.38
Rot. Bonds14

About 3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[2-(2,2,5-trimethyl-1,3-dioxolan-4-yl)ethoxy]oxane

3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[2-(2,2,5-trimethyl-1,3-dioxolan-4-yl)ethoxy]oxane (PubChem CID 123888468) has the molecular formula C35H43FO7 and a molecular weight of 594.72 g/mol. Its IUPAC name is 3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[2-(2,2,5-trimethyl-1,3-dioxolan-4-yl)ethoxy]oxane.

Molecular Properties

Compound Name3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[2-(2,2,5-trimethyl-1,3-dioxolan-4-yl)ethoxy]oxane
PubChem CID123888468
Molecular FormulaC35H43FO7
Molecular Weight594.72 g/mol
Exact Mass594.30
IUPAC Name3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[2-(2,2,5-trimethyl-1,3-dioxolan-4-yl)ethoxy]oxane
SMILESCC1OC(C)(C)OC1CCOC1OC(COCc2ccccc2)C(F)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C35H43FO7/c1-25-29(43-35(2,3)42-25)19-20-38-34-33(40-23-28-17-11-6-12-18-28)32(39-22-27-15-9-5-10-16-27)31(36)30(41-34)24-37-21-26-13-7-4-8-14-26/h4-18,25,29-34H,19-24H2,1-3H3
InChIKeyMVSNHGRKRVBVCY-UHFFFAOYSA-N
XLogP6.38
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[2-(2,2,5-trimethyl-1,3-dioxolan-4-yl)ethoxy]oxane?
The IUPAC name of 3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[2-(2,2,5-trimethyl-1,3-dioxolan-4-yl)ethoxy]oxane (CID 123888468) is 3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[2-(2,2,5-trimethyl-1,3-dioxolan-4-yl)ethoxy]oxane.
What is the SMILES notation for 3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[2-(2,2,5-trimethyl-1,3-dioxolan-4-yl)ethoxy]oxane?
The canonical SMILES for 3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[2-(2,2,5-trimethyl-1,3-dioxolan-4-yl)ethoxy]oxane is CC1OC(C)(C)OC1CCOC1OC(COCc2ccccc2)C(F)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[2-(2,2,5-trimethyl-1,3-dioxolan-4-yl)ethoxy]oxane?
The InChIKey is MVSNHGRKRVBVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FO7/c1-25-29(43-35(2,3)42-25)19-20-38-34-33(40-23-28-17-11-6-12-18-28)32(39-22-27-15-9-5-10-16-27)31(36)30(41-34)24-37-21-26-13-7-4-8-14-26/h4-18,25,29-34H,19-24H2,1-3H3.
What are the key properties of 3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[2-(2,2,5-trimethyl-1,3-dioxolan-4-yl)ethoxy]oxane?
3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[2-(2,2,5-trimethyl-1,3-dioxolan-4-yl)ethoxy]oxane has a molecular weight of 594.72 g/mol, XLogP of 6.38, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[2-(2,2,5-trimethyl-1,3-dioxolan-4-yl)ethoxy]oxane is sourced from PubChem (CID 123888468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).