(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane

C41H42O6S — CID 10675877

IUPAC(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
SMILESCOc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2Sc2ccccc2)cc1
InChIInChI=1S/C41H42O6S/c1-42-35-24-22-34(23-25-35)29-46-40-39(45-28-33-18-10-4-11-19-33)38(44-27-32-16-8-3-9-17-32)37(30-43-26-31-14-6-2-7-15-31)47-41(40)48-36-20-12-5-13-21-36/h2-25,37-41H,26-30H2,1H3/t37-,38+,39+,40-,41+/m1/s1
InChIKeyDHRIUBUPNCNOTD-RSGFCBGISA-N
MW662.85 g/mol
LogP8.49
Rot. Bonds16

About (2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane

(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane (PubChem CID 10675877) has the molecular formula C41H42O6S and a molecular weight of 662.85 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
PubChem CID10675877
Molecular FormulaC41H42O6S
Molecular Weight662.85 g/mol
Exact Mass662.27
IUPAC Name(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
SMILESCOc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2Sc2ccccc2)cc1
InChIInChI=1S/C41H42O6S/c1-42-35-24-22-34(23-25-35)29-46-40-39(45-28-33-18-10-4-11-19-33)38(44-27-32-16-8-3-9-17-32)37(30-43-26-31-14-6-2-7-15-31)47-41(40)48-36-20-12-5-13-21-36/h2-25,37-41H,26-30H2,1H3/t37-,38+,39+,40-,41+/m1/s1
InChIKeyDHRIUBUPNCNOTD-RSGFCBGISA-N
XLogP8.49
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.85
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane?
The IUPAC name of (2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane (CID 10675877) is (2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane.
What is the SMILES notation for (2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane?
The canonical SMILES for (2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane is COc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2Sc2ccccc2)cc1.
What is the InChIKey of (2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane?
The InChIKey is DHRIUBUPNCNOTD-RSGFCBGISA-N. The full InChI is InChI=1S/C41H42O6S/c1-42-35-24-22-34(23-25-35)29-46-40-39(45-28-33-18-10-4-11-19-33)38(44-27-32-16-8-3-9-17-32)37(30-43-26-31-14-6-2-7-15-31)47-41(40)48-36-20-12-5-13-21-36/h2-25,37-41H,26-30H2,1H3/t37-,38+,39+,40-,41+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane?
(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane has a molecular weight of 662.85 g/mol, XLogP of 8.49, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane is sourced from PubChem (CID 10675877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).