1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one

C37H40O6S — CID 101352641

IUPAC1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one
SMILESCOc1ccc(S[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2CC(C)=O)cc1
InChIInChI=1S/C37H40O6S/c1-27(38)22-33-35(41-24-29-14-8-4-9-15-29)36(42-25-30-16-10-5-11-17-30)34(26-40-23-28-12-6-3-7-13-28)43-37(33)44-32-20-18-31(39-2)19-21-32/h3-21,33-37H,22-26H2,1-2H3/t33-,34-,35-,36-,37+/m1/s1
InChIKeyNKPDCRANFHXUAR-QRZOQVTHSA-N
MW612.79 g/mol
LogP7.50
Rot. Bonds15

About 1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one

1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one (PubChem CID 101352641) has the molecular formula C37H40O6S and a molecular weight of 612.79 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one
PubChem CID101352641
Molecular FormulaC37H40O6S
Molecular Weight612.79 g/mol
Exact Mass612.25
IUPAC Name1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one
SMILESCOc1ccc(S[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2CC(C)=O)cc1
InChIInChI=1S/C37H40O6S/c1-27(38)22-33-35(41-24-29-14-8-4-9-15-29)36(42-25-30-16-10-5-11-17-30)34(26-40-23-28-12-6-3-7-13-28)43-37(33)44-32-20-18-31(39-2)19-21-32/h3-21,33-37H,22-26H2,1-2H3/t33-,34-,35-,36-,37+/m1/s1
InChIKeyNKPDCRANFHXUAR-QRZOQVTHSA-N
XLogP7.50
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.79
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetaldehyde
CID 101352639
(2S,3R,4S,5R,6R)-2-(4-methoxyphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101216183
(2R,3R,4S,5R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 102575527
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
CID 164890481
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-ol
CID 10721223
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 73113637
(2S,3S,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 101410206
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 10994846
(2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10864943
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one?
The IUPAC name of 1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one (CID 101352641) is 1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one.
What is the SMILES notation for 1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one?
The canonical SMILES for 1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one is COc1ccc(S[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2CC(C)=O)cc1.
What is the InChIKey of 1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one?
The InChIKey is NKPDCRANFHXUAR-QRZOQVTHSA-N. The full InChI is InChI=1S/C37H40O6S/c1-27(38)22-33-35(41-24-29-14-8-4-9-15-29)36(42-25-30-16-10-5-11-17-30)34(26-40-23-28-12-6-3-7-13-28)43-37(33)44-32-20-18-31(39-2)19-21-32/h3-21,33-37H,22-26H2,1-2H3/t33-,34-,35-,36-,37+/m1/s1.
What are the key properties of 1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one?
1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one has a molecular weight of 612.79 g/mol, XLogP of 7.50, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one is sourced from PubChem (CID 101352641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).