(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-undec-2-enoxy]oxane-3,4,5-triol

C17H32O6 — CID 101197699

IUPAC(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-undec-2-enoxy]oxane-3,4,5-triol
SMILESCCCCCCCC/C=C/CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H32O6/c1-2-3-4-5-6-7-8-9-10-11-22-17-16(21)15(20)14(19)13(12-18)23-17/h9-10,13-21H,2-8,11-12H2,1H3/b10-9+/t13-,14+,15+,16-,17+/m1/s1
InChIKeyRKAMQSRHUISBPW-QXYDLETHSA-N
MW332.44 g/mol
LogP1.11
Rot. Bonds11

About (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-undec-2-enoxy]oxane-3,4,5-triol

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-undec-2-enoxy]oxane-3,4,5-triol (PubChem CID 101197699) has the molecular formula C17H32O6 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-undec-2-enoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-undec-2-enoxy]oxane-3,4,5-triol
PubChem CID101197699
Molecular FormulaC17H32O6
Molecular Weight332.44 g/mol
Exact Mass332.22
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-undec-2-enoxy]oxane-3,4,5-triol
SMILESCCCCCCCC/C=C/CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H32O6/c1-2-3-4-5-6-7-8-9-10-11-22-17-16(21)15(20)14(19)13(12-18)23-17/h9-10,13-21H,2-8,11-12H2,1H3/b10-9+/t13-,14+,15+,16-,17+/m1/s1
InChIKeyRKAMQSRHUISBPW-QXYDLETHSA-N
XLogP1.11
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-undec-2-enoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-undec-2-enoxy]oxane-3,4,5-triol (CID 101197699) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-undec-2-enoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-undec-2-enoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-undec-2-enoxy]oxane-3,4,5-triol is CCCCCCCC/C=C/CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-undec-2-enoxy]oxane-3,4,5-triol?
The InChIKey is RKAMQSRHUISBPW-QXYDLETHSA-N. The full InChI is InChI=1S/C17H32O6/c1-2-3-4-5-6-7-8-9-10-11-22-17-16(21)15(20)14(19)13(12-18)23-17/h9-10,13-21H,2-8,11-12H2,1H3/b10-9+/t13-,14+,15+,16-,17+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-undec-2-enoxy]oxane-3,4,5-triol?
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-undec-2-enoxy]oxane-3,4,5-triol has a molecular weight of 332.44 g/mol, XLogP of 1.11, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-undec-2-enoxy]oxane-3,4,5-triol is sourced from PubChem (CID 101197699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).