(2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C41H41ClO5 — CID 150893456

IUPAC(2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCc1cc(Cl)cc([C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)c1
InChIInChI=1S/C41H41ClO5/c1-30-22-35(24-36(42)23-30)38-40(45-27-33-18-10-4-11-19-33)41(46-28-34-20-12-5-13-21-34)39(44-26-32-16-8-3-9-17-32)37(47-38)29-43-25-31-14-6-2-7-15-31/h2-24,37-41H,25-29H2,1H3/t37-,38-,39-,40?,41+/m1/s1
InChIKeyKYMPNAGVLSRQEE-YEWBTZCESA-N
MW649.23 g/mol
LogP9.06
Rot. Bonds14

About (2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 150893456) has the molecular formula C41H41ClO5 and a molecular weight of 649.23 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID150893456
Molecular FormulaC41H41ClO5
Molecular Weight649.23 g/mol
Exact Mass648.26
IUPAC Name(2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCc1cc(Cl)cc([C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)c1
InChIInChI=1S/C41H41ClO5/c1-30-22-35(24-36(42)23-30)38-40(45-27-33-18-10-4-11-19-33)41(46-28-34-20-12-5-13-21-34)39(44-26-32-16-8-3-9-17-32)37(47-38)29-43-25-31-14-6-2-7-15-31/h2-24,37-41H,25-29H2,1H3/t37-,38-,39-,40?,41+/m1/s1
InChIKeyKYMPNAGVLSRQEE-YEWBTZCESA-N
XLogP9.06
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.23
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methanol
CID 23572743
2-(3-methoxyphenyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 74036259
3-(methoxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzaldehyde
CID 58786127
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol
CID 102081049
[3-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]naphthalen-1-yl]methanol
CID 67287154
2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile
CID 67994956
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy-tri(propan-2-yl)silane
CID 77260001
5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyridin-2-amine
CID 10951144
2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 23080574

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 150893456) is (2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is Cc1cc(Cl)cc([C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)c1.
What is the InChIKey of (2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is KYMPNAGVLSRQEE-YEWBTZCESA-N. The full InChI is InChI=1S/C41H41ClO5/c1-30-22-35(24-36(42)23-30)38-40(45-27-33-18-10-4-11-19-33)41(46-28-34-20-12-5-13-21-34)39(44-26-32-16-8-3-9-17-32)37(47-38)29-43-25-31-14-6-2-7-15-31/h2-24,37-41H,25-29H2,1H3/t37-,38-,39-,40?,41+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 649.23 g/mol, XLogP of 9.06, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 150893456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).