(2R,3S,4S)-5-(benzenesulfinyl)-6-[(1R)-2,2-diethoxy-1-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran

C46H50O8S — CID 14587950

IUPAC(2R,3S,4S)-5-(benzenesulfinyl)-6-[(1R)-2,2-diethoxy-1-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
SMILESCCOC(OCC)[C@H](OCc1ccccc1)C1=C(S(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C46H50O8S/c1-3-49-46(50-4-2)44(53-33-38-26-16-8-17-27-38)43-45(55(47)39-28-18-9-19-29-39)42(52-32-37-24-14-7-15-25-37)41(51-31-36-22-12-6-13-23-36)40(54-43)34-48-30-35-20-10-5-11-21-35/h5-29,40-42,44,46H,3-4,30-34H2,1-2H3/t40-,41+,42+,44-,55?/m1/s1
InChIKeyIIMMLYBDCKEOHN-BOAGJKCOSA-N
MW762.97 g/mol
LogP8.78
Rot. Bonds21

About (2R,3S,4S)-5-(benzenesulfinyl)-6-[(1R)-2,2-diethoxy-1-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran

(2R,3S,4S)-5-(benzenesulfinyl)-6-[(1R)-2,2-diethoxy-1-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran (PubChem CID 14587950) has the molecular formula C46H50O8S and a molecular weight of 762.97 g/mol. Its IUPAC name is (2R,3S,4S)-5-(benzenesulfinyl)-6-[(1R)-2,2-diethoxy-1-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name(2R,3S,4S)-5-(benzenesulfinyl)-6-[(1R)-2,2-diethoxy-1-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
PubChem CID14587950
Molecular FormulaC46H50O8S
Molecular Weight762.97 g/mol
Exact Mass762.32
IUPAC Name(2R,3S,4S)-5-(benzenesulfinyl)-6-[(1R)-2,2-diethoxy-1-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
SMILESCCOC(OCC)[C@H](OCc1ccccc1)C1=C(S(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C46H50O8S/c1-3-49-46(50-4-2)44(53-33-38-26-16-8-17-27-38)43-45(55(47)39-28-18-9-19-29-39)42(52-32-37-24-14-7-15-25-37)41(51-31-36-22-12-6-13-23-36)40(54-43)34-48-30-35-20-10-5-11-21-35/h5-29,40-42,44,46H,3-4,30-34H2,1-2H3/t40-,41+,42+,44-,55?/m1/s1
InChIKeyIIMMLYBDCKEOHN-BOAGJKCOSA-N
XLogP8.78
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.97
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-5-(benzenesulfinyl)-6-[(1R)-2,2-diethoxy-1-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran?
The IUPAC name of (2R,3S,4S)-5-(benzenesulfinyl)-6-[(1R)-2,2-diethoxy-1-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran (CID 14587950) is (2R,3S,4S)-5-(benzenesulfinyl)-6-[(1R)-2,2-diethoxy-1-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran.
What is the SMILES notation for (2R,3S,4S)-5-(benzenesulfinyl)-6-[(1R)-2,2-diethoxy-1-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran?
The canonical SMILES for (2R,3S,4S)-5-(benzenesulfinyl)-6-[(1R)-2,2-diethoxy-1-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran is CCOC(OCC)[C@H](OCc1ccccc1)C1=C(S(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1.
What is the InChIKey of (2R,3S,4S)-5-(benzenesulfinyl)-6-[(1R)-2,2-diethoxy-1-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran?
The InChIKey is IIMMLYBDCKEOHN-BOAGJKCOSA-N. The full InChI is InChI=1S/C46H50O8S/c1-3-49-46(50-4-2)44(53-33-38-26-16-8-17-27-38)43-45(55(47)39-28-18-9-19-29-39)42(52-32-37-24-14-7-15-25-37)41(51-31-36-22-12-6-13-23-36)40(54-43)34-48-30-35-20-10-5-11-21-35/h5-29,40-42,44,46H,3-4,30-34H2,1-2H3/t40-,41+,42+,44-,55?/m1/s1.
What are the key properties of (2R,3S,4S)-5-(benzenesulfinyl)-6-[(1R)-2,2-diethoxy-1-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran?
(2R,3S,4S)-5-(benzenesulfinyl)-6-[(1R)-2,2-diethoxy-1-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran has a molecular weight of 762.97 g/mol, XLogP of 8.78, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-5-(benzenesulfinyl)-6-[(1R)-2,2-diethoxy-1-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran is sourced from PubChem (CID 14587950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).