(2Z,3R,4S,5R,6R)-2-(1-fluorotridecylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C47H59FO5 — CID 71614462

IUPAC(2Z,3R,4S,5R,6R)-2-(1-fluorotridecylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCCCCCCCCCCCC/C(F)=C1/O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C47H59FO5/c1-2-3-4-5-6-7-8-9-10-23-32-42(48)44-46(51-35-40-28-19-13-20-29-40)47(52-36-41-30-21-14-22-31-41)45(50-34-39-26-17-12-18-27-39)43(53-44)37-49-33-38-24-15-11-16-25-38/h11-22,24-31,43,45-47H,2-10,23,32-37H2,1H3/b44-42-/t43-,45-,46+,47+/m1/s1
InChIKeyNHMQCWHIQIJDLN-ZVPKVWPBSA-N
MW722.98 g/mol
LogP11.85
Rot. Bonds24

About (2Z,3R,4S,5R,6R)-2-(1-fluorotridecylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2Z,3R,4S,5R,6R)-2-(1-fluorotridecylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 71614462) has the molecular formula C47H59FO5 and a molecular weight of 722.98 g/mol. Its IUPAC name is (2Z,3R,4S,5R,6R)-2-(1-fluorotridecylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2Z,3R,4S,5R,6R)-2-(1-fluorotridecylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID71614462
Molecular FormulaC47H59FO5
Molecular Weight722.98 g/mol
Exact Mass722.43
IUPAC Name(2Z,3R,4S,5R,6R)-2-(1-fluorotridecylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCCCCCCCCCCCC/C(F)=C1/O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C47H59FO5/c1-2-3-4-5-6-7-8-9-10-23-32-42(48)44-46(51-35-40-28-19-13-20-29-40)47(52-36-41-30-21-14-22-31-41)45(50-34-39-26-17-12-18-27-39)43(53-44)37-49-33-38-24-15-11-16-25-38/h11-22,24-31,43,45-47H,2-10,23,32-37H2,1H3/b44-42-/t43-,45-,46+,47+/m1/s1
InChIKeyNHMQCWHIQIJDLN-ZVPKVWPBSA-N
XLogP11.85
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.98
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,3R,4S,5R,6R)-2-(1-fluorotridecylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2Z,3R,4S,5R,6R)-2-(1-fluorotridecylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 71614462) is (2Z,3R,4S,5R,6R)-2-(1-fluorotridecylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2Z,3R,4S,5R,6R)-2-(1-fluorotridecylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2Z,3R,4S,5R,6R)-2-(1-fluorotridecylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CCCCCCCCCCCC/C(F)=C1/O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2Z,3R,4S,5R,6R)-2-(1-fluorotridecylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is NHMQCWHIQIJDLN-ZVPKVWPBSA-N. The full InChI is InChI=1S/C47H59FO5/c1-2-3-4-5-6-7-8-9-10-23-32-42(48)44-46(51-35-40-28-19-13-20-29-40)47(52-36-41-30-21-14-22-31-41)45(50-34-39-26-17-12-18-27-39)43(53-44)37-49-33-38-24-15-11-16-25-38/h11-22,24-31,43,45-47H,2-10,23,32-37H2,1H3/b44-42-/t43-,45-,46+,47+/m1/s1.
What are the key properties of (2Z,3R,4S,5R,6R)-2-(1-fluorotridecylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2Z,3R,4S,5R,6R)-2-(1-fluorotridecylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 722.98 g/mol, XLogP of 11.85, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3R,4S,5R,6R)-2-(1-fluorotridecylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 71614462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).