(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(Z,4R)-4-hydroxy-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol

C38H74O7 — CID 11541941

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(Z,4R)-4-hydroxy-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC/C(=C/[C@H](O)CCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C38H74O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(31-44-38-37(43)36(42)35(41)34(30-39)45-38)29-33(40)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,33-43H,3-28,30-31H2,1-2H3/b32-29-/t33-,34-,35-,36+,37-,38-/m1/s1
InChIKeyRYXAMRKDUZLGND-RDKYCKHISA-N
MW643.00 g/mol
LogP8.27
Rot. Bonds31

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(Z,4R)-4-hydroxy-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(Z,4R)-4-hydroxy-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol (PubChem CID 11541941) has the molecular formula C38H74O7 and a molecular weight of 643.00 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(Z,4R)-4-hydroxy-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(Z,4R)-4-hydroxy-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol
PubChem CID11541941
Molecular FormulaC38H74O7
Molecular Weight643.00 g/mol
Exact Mass642.54
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(Z,4R)-4-hydroxy-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC/C(=C/[C@H](O)CCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C38H74O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(31-44-38-37(43)36(42)35(41)34(30-39)45-38)29-33(40)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,33-43H,3-28,30-31H2,1-2H3/b32-29-/t33-,34-,35-,36+,37-,38-/m1/s1
InChIKeyRYXAMRKDUZLGND-RDKYCKHISA-N
XLogP8.27
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.00
LogP ≤ 58.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(Z,4R)-4-hydroxy-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(Z,4R)-4-hydroxy-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol (CID 11541941) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(Z,4R)-4-hydroxy-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(Z,4R)-4-hydroxy-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(Z,4R)-4-hydroxy-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol is CCCCCCCCCCCCCC/C(=C/[C@H](O)CCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(Z,4R)-4-hydroxy-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol?
The InChIKey is RYXAMRKDUZLGND-RDKYCKHISA-N. The full InChI is InChI=1S/C38H74O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(31-44-38-37(43)36(42)35(41)34(30-39)45-38)29-33(40)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,33-43H,3-28,30-31H2,1-2H3/b32-29-/t33-,34-,35-,36+,37-,38-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(Z,4R)-4-hydroxy-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(Z,4R)-4-hydroxy-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol has a molecular weight of 643.00 g/mol, XLogP of 8.27, 31 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(Z,4R)-4-hydroxy-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol is sourced from PubChem (CID 11541941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).