(4R,6S,9S)-9-(methoxymethoxy)tricos-1-ene-4,6-diol

C25H50O4 — CID 71567434

IUPAC(4R,6S,9S)-9-(methoxymethoxy)tricos-1-ene-4,6-diol
SMILESC=CC[C@@H](O)C[C@@H](O)CC[C@H](CCCCCCCCCCCCCC)OCOC
InChIInChI=1S/C25H50O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-25(29-22-28-3)20-19-24(27)21-23(26)17-5-2/h5,23-27H,2,4,6-22H2,1,3H3/t23-,24+,25+/m1/s1
InChIKeyFZVIHXNCZRRXDQ-DSITVLBTSA-N
MW414.67 g/mol
LogP6.53
Rot. Bonds23

About (4R,6S,9S)-9-(methoxymethoxy)tricos-1-ene-4,6-diol

(4R,6S,9S)-9-(methoxymethoxy)tricos-1-ene-4,6-diol (PubChem CID 71567434) has the molecular formula C25H50O4 and a molecular weight of 414.67 g/mol. Its IUPAC name is (4R,6S,9S)-9-(methoxymethoxy)tricos-1-ene-4,6-diol.

Molecular Properties

Compound Name(4R,6S,9S)-9-(methoxymethoxy)tricos-1-ene-4,6-diol
PubChem CID71567434
Molecular FormulaC25H50O4
Molecular Weight414.67 g/mol
Exact Mass414.37
IUPAC Name(4R,6S,9S)-9-(methoxymethoxy)tricos-1-ene-4,6-diol
SMILESC=CC[C@@H](O)C[C@@H](O)CC[C@H](CCCCCCCCCCCCCC)OCOC
InChIInChI=1S/C25H50O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-25(29-22-28-3)20-19-24(27)21-23(26)17-5-2/h5,23-27H,2,4,6-22H2,1,3H3/t23-,24+,25+/m1/s1
InChIKeyFZVIHXNCZRRXDQ-DSITVLBTSA-N
XLogP6.53
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,9S)-9-(methoxymethoxy)tricos-1-ene-4,6-diol?
The IUPAC name of (4R,6S,9S)-9-(methoxymethoxy)tricos-1-ene-4,6-diol (CID 71567434) is (4R,6S,9S)-9-(methoxymethoxy)tricos-1-ene-4,6-diol.
What is the SMILES notation for (4R,6S,9S)-9-(methoxymethoxy)tricos-1-ene-4,6-diol?
The canonical SMILES for (4R,6S,9S)-9-(methoxymethoxy)tricos-1-ene-4,6-diol is C=CC[C@@H](O)C[C@@H](O)CC[C@H](CCCCCCCCCCCCCC)OCOC.
What is the InChIKey of (4R,6S,9S)-9-(methoxymethoxy)tricos-1-ene-4,6-diol?
The InChIKey is FZVIHXNCZRRXDQ-DSITVLBTSA-N. The full InChI is InChI=1S/C25H50O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-25(29-22-28-3)20-19-24(27)21-23(26)17-5-2/h5,23-27H,2,4,6-22H2,1,3H3/t23-,24+,25+/m1/s1.
What are the key properties of (4R,6S,9S)-9-(methoxymethoxy)tricos-1-ene-4,6-diol?
(4R,6S,9S)-9-(methoxymethoxy)tricos-1-ene-4,6-diol has a molecular weight of 414.67 g/mol, XLogP of 6.53, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,9S)-9-(methoxymethoxy)tricos-1-ene-4,6-diol is sourced from PubChem (CID 71567434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).