(2R,3S)-2-(hydroxymethyl)-5-(11-tritylsulfanylundecoxy)oxolan-3-ol

C35H46O4S — CID 22869017

IUPAC(2R,3S)-2-(hydroxymethyl)-5-(11-tritylsulfanylundecoxy)oxolan-3-ol
SMILESOC[C@H]1OC(OCCCCCCCCCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C35H46O4S/c36-28-33-32(37)27-34(39-33)38-25-17-6-4-2-1-3-5-7-18-26-40-35(29-19-11-8-12-20-29,30-21-13-9-14-22-30)31-23-15-10-16-24-31/h8-16,19-24,32-34,36-37H,1-7,17-18,25-28H2/t32-,33+,34?/m0/s1
InChIKeyOZUHZVPQLXWCSK-QBBDPNOTSA-N
MW562.82 g/mol
LogP7.71
Rot. Bonds18

About (2R,3S)-2-(hydroxymethyl)-5-(11-tritylsulfanylundecoxy)oxolan-3-ol

(2R,3S)-2-(hydroxymethyl)-5-(11-tritylsulfanylundecoxy)oxolan-3-ol (PubChem CID 22869017) has the molecular formula C35H46O4S and a molecular weight of 562.82 g/mol. Its IUPAC name is (2R,3S)-2-(hydroxymethyl)-5-(11-tritylsulfanylundecoxy)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-(hydroxymethyl)-5-(11-tritylsulfanylundecoxy)oxolan-3-ol
PubChem CID22869017
Molecular FormulaC35H46O4S
Molecular Weight562.82 g/mol
Exact Mass562.31
IUPAC Name(2R,3S)-2-(hydroxymethyl)-5-(11-tritylsulfanylundecoxy)oxolan-3-ol
SMILESOC[C@H]1OC(OCCCCCCCCCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C35H46O4S/c36-28-33-32(37)27-34(39-33)38-25-17-6-4-2-1-3-5-7-18-26-40-35(29-19-11-8-12-20-29,30-21-13-9-14-22-30)31-23-15-10-16-24-31/h8-16,19-24,32-34,36-37H,1-7,17-18,25-28H2/t32-,33+,34?/m0/s1
InChIKeyOZUHZVPQLXWCSK-QBBDPNOTSA-N
XLogP7.71
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.82
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(hydroxymethyl)-5-(11-tritylsulfanylundecoxy)oxolan-3-ol?
The IUPAC name of (2R,3S)-2-(hydroxymethyl)-5-(11-tritylsulfanylundecoxy)oxolan-3-ol (CID 22869017) is (2R,3S)-2-(hydroxymethyl)-5-(11-tritylsulfanylundecoxy)oxolan-3-ol.
What is the SMILES notation for (2R,3S)-2-(hydroxymethyl)-5-(11-tritylsulfanylundecoxy)oxolan-3-ol?
The canonical SMILES for (2R,3S)-2-(hydroxymethyl)-5-(11-tritylsulfanylundecoxy)oxolan-3-ol is OC[C@H]1OC(OCCCCCCCCCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H]1O.
What is the InChIKey of (2R,3S)-2-(hydroxymethyl)-5-(11-tritylsulfanylundecoxy)oxolan-3-ol?
The InChIKey is OZUHZVPQLXWCSK-QBBDPNOTSA-N. The full InChI is InChI=1S/C35H46O4S/c36-28-33-32(37)27-34(39-33)38-25-17-6-4-2-1-3-5-7-18-26-40-35(29-19-11-8-12-20-29,30-21-13-9-14-22-30)31-23-15-10-16-24-31/h8-16,19-24,32-34,36-37H,1-7,17-18,25-28H2/t32-,33+,34?/m0/s1.
What are the key properties of (2R,3S)-2-(hydroxymethyl)-5-(11-tritylsulfanylundecoxy)oxolan-3-ol?
(2R,3S)-2-(hydroxymethyl)-5-(11-tritylsulfanylundecoxy)oxolan-3-ol has a molecular weight of 562.82 g/mol, XLogP of 7.71, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(hydroxymethyl)-5-(11-tritylsulfanylundecoxy)oxolan-3-ol is sourced from PubChem (CID 22869017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).