(2R,3R,4S)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol

C30H38O4S2 — CID 102167487

IUPAC(2R,3R,4S)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol
SMILESCCSC(SCC)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C30H38O4S2/c1-3-35-30(36-4-2)29(34-22-26-18-12-7-13-19-26)28(33-21-25-16-10-6-11-17-25)27(31)23-32-20-24-14-8-5-9-15-24/h5-19,27-31H,3-4,20-23H2,1-2H3/t27-,28-,29+/m1/s1
InChIKeyGBBOIIARQIWBCH-NLDZOOGBSA-N
MW526.76 g/mol
LogP6.57
Rot. Bonds17

About (2R,3R,4S)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol

(2R,3R,4S)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol (PubChem CID 102167487) has the molecular formula C30H38O4S2 and a molecular weight of 526.76 g/mol. Its IUPAC name is (2R,3R,4S)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol.

Molecular Properties

Compound Name(2R,3R,4S)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol
PubChem CID102167487
Molecular FormulaC30H38O4S2
Molecular Weight526.76 g/mol
Exact Mass526.22
IUPAC Name(2R,3R,4S)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol
SMILESCCSC(SCC)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C30H38O4S2/c1-3-35-30(36-4-2)29(34-22-26-18-12-7-13-19-26)28(33-21-25-16-10-6-11-17-25)27(31)23-32-20-24-14-8-5-9-15-24/h5-19,27-31H,3-4,20-23H2,1-2H3/t27-,28-,29+/m1/s1
InChIKeyGBBOIIARQIWBCH-NLDZOOGBSA-N
XLogP6.57
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.76
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,3R,4S)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol?
The IUPAC name of (2R,3R,4S)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol (CID 102167487) is (2R,3R,4S)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol.
What is the SMILES notation for (2R,3R,4S)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol?
The canonical SMILES for (2R,3R,4S)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol is CCSC(SCC)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1.
What is the InChIKey of (2R,3R,4S)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol?
The InChIKey is GBBOIIARQIWBCH-NLDZOOGBSA-N. The full InChI is InChI=1S/C30H38O4S2/c1-3-35-30(36-4-2)29(34-22-26-18-12-7-13-19-26)28(33-21-25-16-10-6-11-17-25)27(31)23-32-20-24-14-8-5-9-15-24/h5-19,27-31H,3-4,20-23H2,1-2H3/t27-,28-,29+/m1/s1.
What are the key properties of (2R,3R,4S)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol?
(2R,3R,4S)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol has a molecular weight of 526.76 g/mol, XLogP of 6.57, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol is sourced from PubChem (CID 102167487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).