(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde

C43H41ClF2O8 — CID 118377880

IUPAC(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde
SMILESCOc1ccc(Cc2cc([C@]3(OC)O[C@](C=O)(CO)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)c(F)c1F
InChIInChI=1S/C43H41ClF2O8/c1-49-36-21-18-32(37(45)38(36)46)22-33-23-34(19-20-35(33)44)43(50-2)41(53-26-31-16-10-5-11-17-31)39(51-24-29-12-6-3-7-13-29)40(42(27-47,28-48)54-43)52-25-30-14-8-4-9-15-30/h3-21,23,27,39-41,48H,22,24-26,28H2,1-2H3/t39-,40-,41+,42+,43-/m0/s1
InChIKeyCAHINGDMAAPWQV-SPAQEMODSA-N
MW759.24 g/mol
LogP7.73
Rot. Bonds16

About (2R,3S,4S,5R,6S)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde

(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde (PubChem CID 118377880) has the molecular formula C43H41ClF2O8 and a molecular weight of 759.24 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde
PubChem CID118377880
Molecular FormulaC43H41ClF2O8
Molecular Weight759.24 g/mol
Exact Mass758.25
IUPAC Name(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde
SMILESCOc1ccc(Cc2cc([C@]3(OC)O[C@](C=O)(CO)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)c(F)c1F
InChIInChI=1S/C43H41ClF2O8/c1-49-36-21-18-32(37(45)38(36)46)22-33-23-34(19-20-35(33)44)43(50-2)41(53-26-31-16-10-5-11-17-31)39(51-24-29-12-6-3-7-13-29)40(42(27-47,28-48)54-43)52-25-30-14-8-4-9-15-30/h3-21,23,27,39-41,48H,22,24-26,28H2,1-2H3/t39-,40-,41+,42+,43-/m0/s1
InChIKeyCAHINGDMAAPWQV-SPAQEMODSA-N
XLogP7.73
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.24
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6S)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde?
The IUPAC name of (2R,3S,4S,5R,6S)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde (CID 118377880) is (2R,3S,4S,5R,6S)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde.
What is the SMILES notation for (2R,3S,4S,5R,6S)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde?
The canonical SMILES for (2R,3S,4S,5R,6S)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde is COc1ccc(Cc2cc([C@]3(OC)O[C@](C=O)(CO)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)c(F)c1F.
What is the InChIKey of (2R,3S,4S,5R,6S)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde?
The InChIKey is CAHINGDMAAPWQV-SPAQEMODSA-N. The full InChI is InChI=1S/C43H41ClF2O8/c1-49-36-21-18-32(37(45)38(36)46)22-33-23-34(19-20-35(33)44)43(50-2)41(53-26-31-16-10-5-11-17-31)39(51-24-29-12-6-3-7-13-29)40(42(27-47,28-48)54-43)52-25-30-14-8-4-9-15-30/h3-21,23,27,39-41,48H,22,24-26,28H2,1-2H3/t39-,40-,41+,42+,43-/m0/s1.
What are the key properties of (2R,3S,4S,5R,6S)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde?
(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde has a molecular weight of 759.24 g/mol, XLogP of 7.73, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde is sourced from PubChem (CID 118377880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).