1-methyl-2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyrrole

C39H41NO4S — CID 102270225

IUPAC1-methyl-2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyrrole
SMILESCc1ccc(S[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2c2cccn2C)cc1
InChIInChI=1S/C39H41NO4S/c1-29-20-22-33(23-21-29)45-39-36(34-19-12-24-40(34)2)44-35(28-41-25-30-13-6-3-7-14-30)37(42-26-31-15-8-4-9-16-31)38(39)43-27-32-17-10-5-11-18-32/h3-24,35-39H,25-28H2,1-2H3/t35-,36+,37-,38+,39+/m1/s1
InChIKeyYDTAJQARPDUJLV-FGGCTIIKSA-N
MW619.83 g/mol
LogP8.32
Rot. Bonds13

About 1-methyl-2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyrrole

1-methyl-2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyrrole (PubChem CID 102270225) has the molecular formula C39H41NO4S and a molecular weight of 619.83 g/mol. Its IUPAC name is 1-methyl-2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyrrole.

Molecular Properties

Compound Name1-methyl-2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyrrole
PubChem CID102270225
Molecular FormulaC39H41NO4S
Molecular Weight619.83 g/mol
Exact Mass619.28
IUPAC Name1-methyl-2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyrrole
SMILESCc1ccc(S[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2c2cccn2C)cc1
InChIInChI=1S/C39H41NO4S/c1-29-20-22-33(23-21-29)45-39-36(34-19-12-24-40(34)2)44-35(28-41-25-30-13-6-3-7-14-30)37(42-26-31-15-8-4-9-16-31)38(39)43-27-32-17-10-5-11-18-32/h3-24,35-39H,25-28H2,1-2H3/t35-,36+,37-,38+,39+/m1/s1
InChIKeyYDTAJQARPDUJLV-FGGCTIIKSA-N
XLogP8.32
TPSA41.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.83
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,4S,5S,6S)-5-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 101009719
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
(2S,3S,4S,5R,6R)-2-[(2R)-2-methoxy-2-phenylethyl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 102250616
(2R,3S,4S,5R,6R)-3-ethenoxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101358593
(2S,3S,4S,5R,6R)-3-(3,4-dimethylphenyl)sulfanyl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 15161777
(2R,3R,4S,5R,6R)-3-(3,4-dimethylphenyl)sulfanyl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 15161776
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
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
(4R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 126612117
(3R,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 91311406

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyrrole?
The IUPAC name of 1-methyl-2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyrrole (CID 102270225) is 1-methyl-2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyrrole.
What is the SMILES notation for 1-methyl-2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyrrole?
The canonical SMILES for 1-methyl-2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyrrole is Cc1ccc(S[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2c2cccn2C)cc1.
What is the InChIKey of 1-methyl-2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyrrole?
The InChIKey is YDTAJQARPDUJLV-FGGCTIIKSA-N. The full InChI is InChI=1S/C39H41NO4S/c1-29-20-22-33(23-21-29)45-39-36(34-19-12-24-40(34)2)44-35(28-41-25-30-13-6-3-7-14-30)37(42-26-31-15-8-4-9-16-31)38(39)43-27-32-17-10-5-11-18-32/h3-24,35-39H,25-28H2,1-2H3/t35-,36+,37-,38+,39+/m1/s1.
What are the key properties of 1-methyl-2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyrrole?
1-methyl-2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyrrole has a molecular weight of 619.83 g/mol, XLogP of 8.32, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyrrole is sourced from PubChem (CID 102270225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).