(3R,4S,6S)-2-[4-chloro-5-(1,3-dioxolan-2-yl)-2-phenylmethoxyphenyl]-5-methylidene-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

C44H43ClO8 — CID 153362038

IUPAC(3R,4S,6S)-2-[4-chloro-5-(1,3-dioxolan-2-yl)-2-phenylmethoxyphenyl]-5-methylidene-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESC=C1[C@@H](COCc2ccccc2)OC(O)(c2cc(C3OCCO3)c(Cl)cc2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C44H43ClO8/c1-31-40(30-47-26-32-14-6-2-7-15-32)53-44(46,42(52-29-35-20-12-5-13-21-35)41(31)51-28-34-18-10-4-11-19-34)37-24-36(43-48-22-23-49-43)38(45)25-39(37)50-27-33-16-8-3-9-17-33/h2-21,24-25,40-43,46H,1,22-23,26-30H2/t40-,41+,42-,44?/m1/s1
InChIKeyGKOAKLZDQVEEOT-BWKWBUKTSA-N
MW735.27 g/mol
LogP8.45
Rot. Bonds15

About (3R,4S,6S)-2-[4-chloro-5-(1,3-dioxolan-2-yl)-2-phenylmethoxyphenyl]-5-methylidene-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

(3R,4S,6S)-2-[4-chloro-5-(1,3-dioxolan-2-yl)-2-phenylmethoxyphenyl]-5-methylidene-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (PubChem CID 153362038) has the molecular formula C44H43ClO8 and a molecular weight of 735.27 g/mol. Its IUPAC name is (3R,4S,6S)-2-[4-chloro-5-(1,3-dioxolan-2-yl)-2-phenylmethoxyphenyl]-5-methylidene-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.

Molecular Properties

Compound Name(3R,4S,6S)-2-[4-chloro-5-(1,3-dioxolan-2-yl)-2-phenylmethoxyphenyl]-5-methylidene-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
PubChem CID153362038
Molecular FormulaC44H43ClO8
Molecular Weight735.27 g/mol
Exact Mass734.26
IUPAC Name(3R,4S,6S)-2-[4-chloro-5-(1,3-dioxolan-2-yl)-2-phenylmethoxyphenyl]-5-methylidene-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESC=C1[C@@H](COCc2ccccc2)OC(O)(c2cc(C3OCCO3)c(Cl)cc2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C44H43ClO8/c1-31-40(30-47-26-32-14-6-2-7-15-32)53-44(46,42(52-29-35-20-12-5-13-21-35)41(31)51-28-34-18-10-4-11-19-34)37-24-36(43-48-22-23-49-43)38(45)25-39(37)50-27-33-16-8-3-9-17-33/h2-21,24-25,40-43,46H,1,22-23,26-30H2/t40-,41+,42-,44?/m1/s1
InChIKeyGKOAKLZDQVEEOT-BWKWBUKTSA-N
XLogP8.45
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.27
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,4S,6S)-2-[4-chloro-5-(1,3-dioxolan-2-yl)-2-phenylmethoxyphenyl]-5-methylidene-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol with MolForge

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Related Compounds

4-chloro-2-(1,3-dioxolan-2-yl)-5-phenylmethoxyphenol
CID 57425044
2-[3-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 77257789
2-[2-chloro-4-[3-(4-phenylmethoxyphenoxy)propoxy]phenyl]-1,3-dioxolane
CID 70338619
(3S,4S,5S,6R)-2,2-dichloro-3-hydroxy-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexan-1-one
CID 14835478
(2S,4R,5R,6R)-2-(2,2-dimethoxyethoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 102479657
[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]methanol
CID 11411649
(3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 101091855
(4-chloro-3-phenylmethoxyphenyl)methanol
CID 66724752
(3-chloro-4-fluoro-5-phenylmethoxyphenyl)methanol
CID 164895501
4-(oxiran-2-ylmethyl)-2-phenylmethoxyphenol
CID 57057624
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol
CID 11273229
[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexyl]boronic acid
CID 69244554

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S)-2-[4-chloro-5-(1,3-dioxolan-2-yl)-2-phenylmethoxyphenyl]-5-methylidene-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The IUPAC name of (3R,4S,6S)-2-[4-chloro-5-(1,3-dioxolan-2-yl)-2-phenylmethoxyphenyl]-5-methylidene-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (CID 153362038) is (3R,4S,6S)-2-[4-chloro-5-(1,3-dioxolan-2-yl)-2-phenylmethoxyphenyl]-5-methylidene-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.
What is the SMILES notation for (3R,4S,6S)-2-[4-chloro-5-(1,3-dioxolan-2-yl)-2-phenylmethoxyphenyl]-5-methylidene-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The canonical SMILES for (3R,4S,6S)-2-[4-chloro-5-(1,3-dioxolan-2-yl)-2-phenylmethoxyphenyl]-5-methylidene-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is C=C1[C@@H](COCc2ccccc2)OC(O)(c2cc(C3OCCO3)c(Cl)cc2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,4S,6S)-2-[4-chloro-5-(1,3-dioxolan-2-yl)-2-phenylmethoxyphenyl]-5-methylidene-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The InChIKey is GKOAKLZDQVEEOT-BWKWBUKTSA-N. The full InChI is InChI=1S/C44H43ClO8/c1-31-40(30-47-26-32-14-6-2-7-15-32)53-44(46,42(52-29-35-20-12-5-13-21-35)41(31)51-28-34-18-10-4-11-19-34)37-24-36(43-48-22-23-49-43)38(45)25-39(37)50-27-33-16-8-3-9-17-33/h2-21,24-25,40-43,46H,1,22-23,26-30H2/t40-,41+,42-,44?/m1/s1.
What are the key properties of (3R,4S,6S)-2-[4-chloro-5-(1,3-dioxolan-2-yl)-2-phenylmethoxyphenyl]-5-methylidene-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
(3R,4S,6S)-2-[4-chloro-5-(1,3-dioxolan-2-yl)-2-phenylmethoxyphenyl]-5-methylidene-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol has a molecular weight of 735.27 g/mol, XLogP of 8.45, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S)-2-[4-chloro-5-(1,3-dioxolan-2-yl)-2-phenylmethoxyphenyl]-5-methylidene-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is sourced from PubChem (CID 153362038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).