(3R,5R,6S)-6-[(2R,5E)-7-hexoxyocta-5,7-dien-2-yl]oxy-5-methyloxan-3-ol

C20H36O4 — CID 155327025

IUPAC(3R,5R,6S)-6-[(2R,5E)-7-hexoxyocta-5,7-dien-2-yl]oxy-5-methyloxan-3-ol
SMILESC=C(/C=C/CC[C@@H](C)O[C@@H]1OC[C@H](O)C[C@H]1C)OCCCCCC
InChIInChI=1S/C20H36O4/c1-5-6-7-10-13-22-17(3)11-8-9-12-18(4)24-20-16(2)14-19(21)15-23-20/h8,11,16,18-21H,3,5-7,9-10,12-15H2,1-2,4H3/b11-8+/t16-,18-,19-,20+/m1/s1
InChIKeyFBVNKXFIOAQHBU-RDFMERQYSA-N
MW340.50 g/mol
LogP4.58
Rot. Bonds12

About (3R,5R,6S)-6-[(2R,5E)-7-hexoxyocta-5,7-dien-2-yl]oxy-5-methyloxan-3-ol

(3R,5R,6S)-6-[(2R,5E)-7-hexoxyocta-5,7-dien-2-yl]oxy-5-methyloxan-3-ol (PubChem CID 155327025) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is (3R,5R,6S)-6-[(2R,5E)-7-hexoxyocta-5,7-dien-2-yl]oxy-5-methyloxan-3-ol.

Molecular Properties

Compound Name(3R,5R,6S)-6-[(2R,5E)-7-hexoxyocta-5,7-dien-2-yl]oxy-5-methyloxan-3-ol
PubChem CID155327025
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name(3R,5R,6S)-6-[(2R,5E)-7-hexoxyocta-5,7-dien-2-yl]oxy-5-methyloxan-3-ol
SMILESC=C(/C=C/CC[C@@H](C)O[C@@H]1OC[C@H](O)C[C@H]1C)OCCCCCC
InChIInChI=1S/C20H36O4/c1-5-6-7-10-13-22-17(3)11-8-9-12-18(4)24-20-16(2)14-19(21)15-23-20/h8,11,16,18-21H,3,5-7,9-10,12-15H2,1-2,4H3/b11-8+/t16-,18-,19-,20+/m1/s1
InChIKeyFBVNKXFIOAQHBU-RDFMERQYSA-N
XLogP4.58
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-6-[(2R,5E)-7-hexoxyocta-5,7-dien-2-yl]oxy-5-methyloxan-3-ol?
The IUPAC name of (3R,5R,6S)-6-[(2R,5E)-7-hexoxyocta-5,7-dien-2-yl]oxy-5-methyloxan-3-ol (CID 155327025) is (3R,5R,6S)-6-[(2R,5E)-7-hexoxyocta-5,7-dien-2-yl]oxy-5-methyloxan-3-ol.
What is the SMILES notation for (3R,5R,6S)-6-[(2R,5E)-7-hexoxyocta-5,7-dien-2-yl]oxy-5-methyloxan-3-ol?
The canonical SMILES for (3R,5R,6S)-6-[(2R,5E)-7-hexoxyocta-5,7-dien-2-yl]oxy-5-methyloxan-3-ol is C=C(/C=C/CC[C@@H](C)O[C@@H]1OC[C@H](O)C[C@H]1C)OCCCCCC.
What is the InChIKey of (3R,5R,6S)-6-[(2R,5E)-7-hexoxyocta-5,7-dien-2-yl]oxy-5-methyloxan-3-ol?
The InChIKey is FBVNKXFIOAQHBU-RDFMERQYSA-N. The full InChI is InChI=1S/C20H36O4/c1-5-6-7-10-13-22-17(3)11-8-9-12-18(4)24-20-16(2)14-19(21)15-23-20/h8,11,16,18-21H,3,5-7,9-10,12-15H2,1-2,4H3/b11-8+/t16-,18-,19-,20+/m1/s1.
What are the key properties of (3R,5R,6S)-6-[(2R,5E)-7-hexoxyocta-5,7-dien-2-yl]oxy-5-methyloxan-3-ol?
(3R,5R,6S)-6-[(2R,5E)-7-hexoxyocta-5,7-dien-2-yl]oxy-5-methyloxan-3-ol has a molecular weight of 340.50 g/mol, XLogP of 4.58, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S)-6-[(2R,5E)-7-hexoxyocta-5,7-dien-2-yl]oxy-5-methyloxan-3-ol is sourced from PubChem (CID 155327025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).