(2R,3S,4S,5S,6S)-5-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane

C37H40O4S — CID 101009719

IUPAC(2R,3S,4S,5S,6S)-5-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
SMILESC=CC[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Sc1ccc(C)cc1
InChIInChI=1S/C37H40O4S/c1-3-13-33-37(42-32-22-20-28(2)21-23-32)36(40-26-31-18-11-6-12-19-31)35(39-25-30-16-9-5-10-17-30)34(41-33)27-38-24-29-14-7-4-8-15-29/h3-12,14-23,33-37H,1,13,24-27H2,2H3/t33-,34+,35-,36-,37-/m0/s1
InChIKeyOGUNBRBLIYVIJA-NCCXDUJKSA-N
MW580.79 g/mol
LogP8.19
Rot. Bonds14

About (2R,3S,4S,5S,6S)-5-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane

(2R,3S,4S,5S,6S)-5-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane (PubChem CID 101009719) has the molecular formula C37H40O4S and a molecular weight of 580.79 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-5-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-5-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
PubChem CID101009719
Molecular FormulaC37H40O4S
Molecular Weight580.79 g/mol
Exact Mass580.26
IUPAC Name(2R,3S,4S,5S,6S)-5-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
SMILESC=CC[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Sc1ccc(C)cc1
InChIInChI=1S/C37H40O4S/c1-3-13-33-37(42-32-22-20-28(2)21-23-32)36(40-26-31-18-11-6-12-19-31)35(39-25-30-16-9-5-10-17-30)34(41-33)27-38-24-29-14-7-4-8-15-29/h3-12,14-23,33-37H,1,13,24-27H2,2H3/t33-,34+,35-,36-,37-/m0/s1
InChIKeyOGUNBRBLIYVIJA-NCCXDUJKSA-N
XLogP8.19
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.79
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
(2R,3S,4S,5R,6R)-3-ethenoxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101358593
(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-amine
CID 10838227
1-methyl-2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyrrole
CID 102270225
[(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate
CID 73293695
(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
(2R,3R,4R,6R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 132544102

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-5-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane?
The IUPAC name of (2R,3S,4S,5S,6S)-5-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane (CID 101009719) is (2R,3S,4S,5S,6S)-5-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane.
What is the SMILES notation for (2R,3S,4S,5S,6S)-5-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane?
The canonical SMILES for (2R,3S,4S,5S,6S)-5-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane is C=CC[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Sc1ccc(C)cc1.
What is the InChIKey of (2R,3S,4S,5S,6S)-5-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane?
The InChIKey is OGUNBRBLIYVIJA-NCCXDUJKSA-N. The full InChI is InChI=1S/C37H40O4S/c1-3-13-33-37(42-32-22-20-28(2)21-23-32)36(40-26-31-18-11-6-12-19-31)35(39-25-30-16-9-5-10-17-30)34(41-33)27-38-24-29-14-7-4-8-15-29/h3-12,14-23,33-37H,1,13,24-27H2,2H3/t33-,34+,35-,36-,37-/m0/s1.
What are the key properties of (2R,3S,4S,5S,6S)-5-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane?
(2R,3S,4S,5S,6S)-5-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane has a molecular weight of 580.79 g/mol, XLogP of 8.19, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-5-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane is sourced from PubChem (CID 101009719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).