(2R)-2-[[[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxy-[(E)-pent-3-enyl]sulfanylphosphoryl]oxymethyl]oxolan-3-ol

C15H27O7PS — CID 161283653

IUPAC(2R)-2-[[[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxy-[(E)-pent-3-enyl]sulfanylphosphoryl]oxymethyl]oxolan-3-ol
SMILESC/C=C/CCS[P@@](=O)(OC[C@H]1OCCC1O)OC1CCO[C@@H]1CO
InChIInChI=1S/C15H27O7PS/c1-2-3-4-9-24-23(18,21-11-15-12(17)5-7-20-15)22-13-6-8-19-14(13)10-16/h2-3,12-17H,4-11H2,1H3/b3-2+/t12?,13?,14-,15-,23+/m1/s1
InChIKeySTAABMGSPAENNA-YMPZZXGDSA-N
MW382.42 g/mol
LogP2.13
Rot. Bonds10

About (2R)-2-[[[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxy-[(E)-pent-3-enyl]sulfanylphosphoryl]oxymethyl]oxolan-3-ol

(2R)-2-[[[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxy-[(E)-pent-3-enyl]sulfanylphosphoryl]oxymethyl]oxolan-3-ol (PubChem CID 161283653) has the molecular formula C15H27O7PS and a molecular weight of 382.42 g/mol. Its IUPAC name is (2R)-2-[[[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxy-[(E)-pent-3-enyl]sulfanylphosphoryl]oxymethyl]oxolan-3-ol.

Molecular Properties

Compound Name(2R)-2-[[[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxy-[(E)-pent-3-enyl]sulfanylphosphoryl]oxymethyl]oxolan-3-ol
PubChem CID161283653
Molecular FormulaC15H27O7PS
Molecular Weight382.42 g/mol
Exact Mass382.12
IUPAC Name(2R)-2-[[[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxy-[(E)-pent-3-enyl]sulfanylphosphoryl]oxymethyl]oxolan-3-ol
SMILESC/C=C/CCS[P@@](=O)(OC[C@H]1OCCC1O)OC1CCO[C@@H]1CO
InChIInChI=1S/C15H27O7PS/c1-2-3-4-9-24-23(18,21-11-15-12(17)5-7-20-15)22-13-6-8-19-14(13)10-16/h2-3,12-17H,4-11H2,1H3/b3-2+/t12?,13?,14-,15-,23+/m1/s1
InChIKeySTAABMGSPAENNA-YMPZZXGDSA-N
XLogP2.13
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxy-[(E)-pent-3-enyl]sulfanylphosphoryl]oxymethyl]oxolan-3-ol?
The IUPAC name of (2R)-2-[[[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxy-[(E)-pent-3-enyl]sulfanylphosphoryl]oxymethyl]oxolan-3-ol (CID 161283653) is (2R)-2-[[[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxy-[(E)-pent-3-enyl]sulfanylphosphoryl]oxymethyl]oxolan-3-ol.
What is the SMILES notation for (2R)-2-[[[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxy-[(E)-pent-3-enyl]sulfanylphosphoryl]oxymethyl]oxolan-3-ol?
The canonical SMILES for (2R)-2-[[[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxy-[(E)-pent-3-enyl]sulfanylphosphoryl]oxymethyl]oxolan-3-ol is C/C=C/CCS[P@@](=O)(OC[C@H]1OCCC1O)OC1CCO[C@@H]1CO.
What is the InChIKey of (2R)-2-[[[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxy-[(E)-pent-3-enyl]sulfanylphosphoryl]oxymethyl]oxolan-3-ol?
The InChIKey is STAABMGSPAENNA-YMPZZXGDSA-N. The full InChI is InChI=1S/C15H27O7PS/c1-2-3-4-9-24-23(18,21-11-15-12(17)5-7-20-15)22-13-6-8-19-14(13)10-16/h2-3,12-17H,4-11H2,1H3/b3-2+/t12?,13?,14-,15-,23+/m1/s1.
What are the key properties of (2R)-2-[[[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxy-[(E)-pent-3-enyl]sulfanylphosphoryl]oxymethyl]oxolan-3-ol?
(2R)-2-[[[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxy-[(E)-pent-3-enyl]sulfanylphosphoryl]oxymethyl]oxolan-3-ol has a molecular weight of 382.42 g/mol, XLogP of 2.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxy-[(E)-pent-3-enyl]sulfanylphosphoryl]oxymethyl]oxolan-3-ol is sourced from PubChem (CID 161283653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).