(2S,3R,5R,6R)-2,3,5-trimethyl-6-[(2R,5E)-7-propan-2-yloxyocta-5,7-dien-2-yl]oxyoxane

C19H34O3 — CID 155326761

IUPAC(2S,3R,5R,6R)-2,3,5-trimethyl-6-[(2R,5E)-7-propan-2-yloxyocta-5,7-dien-2-yl]oxyoxane
SMILESC=C(/C=C/CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](C)C[C@H]1C)OC(C)C
InChIInChI=1S/C19H34O3/c1-13(2)20-16(5)10-8-9-11-17(6)21-19-15(4)12-14(3)18(7)22-19/h8,10,13-15,17-19H,5,9,11-12H2,1-4,6-7H3/b10-8+/t14-,15-,17-,18+,19-/m1/s1
InChIKeyCGJHCBQCJPJHGB-PQXCDXMHSA-N
MW310.48 g/mol
LogP5.07
Rot. Bonds8

About (2S,3R,5R,6R)-2,3,5-trimethyl-6-[(2R,5E)-7-propan-2-yloxyocta-5,7-dien-2-yl]oxyoxane

(2S,3R,5R,6R)-2,3,5-trimethyl-6-[(2R,5E)-7-propan-2-yloxyocta-5,7-dien-2-yl]oxyoxane (PubChem CID 155326761) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is (2S,3R,5R,6R)-2,3,5-trimethyl-6-[(2R,5E)-7-propan-2-yloxyocta-5,7-dien-2-yl]oxyoxane.

Molecular Properties

Compound Name(2S,3R,5R,6R)-2,3,5-trimethyl-6-[(2R,5E)-7-propan-2-yloxyocta-5,7-dien-2-yl]oxyoxane
PubChem CID155326761
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name(2S,3R,5R,6R)-2,3,5-trimethyl-6-[(2R,5E)-7-propan-2-yloxyocta-5,7-dien-2-yl]oxyoxane
SMILESC=C(/C=C/CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](C)C[C@H]1C)OC(C)C
InChIInChI=1S/C19H34O3/c1-13(2)20-16(5)10-8-9-11-17(6)21-19-15(4)12-14(3)18(7)22-19/h8,10,13-15,17-19H,5,9,11-12H2,1-4,6-7H3/b10-8+/t14-,15-,17-,18+,19-/m1/s1
InChIKeyCGJHCBQCJPJHGB-PQXCDXMHSA-N
XLogP5.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,6R)-2,3,5-trimethyl-6-[(2R,5E)-7-propan-2-yloxyocta-5,7-dien-2-yl]oxyoxane?
The IUPAC name of (2S,3R,5R,6R)-2,3,5-trimethyl-6-[(2R,5E)-7-propan-2-yloxyocta-5,7-dien-2-yl]oxyoxane (CID 155326761) is (2S,3R,5R,6R)-2,3,5-trimethyl-6-[(2R,5E)-7-propan-2-yloxyocta-5,7-dien-2-yl]oxyoxane.
What is the SMILES notation for (2S,3R,5R,6R)-2,3,5-trimethyl-6-[(2R,5E)-7-propan-2-yloxyocta-5,7-dien-2-yl]oxyoxane?
The canonical SMILES for (2S,3R,5R,6R)-2,3,5-trimethyl-6-[(2R,5E)-7-propan-2-yloxyocta-5,7-dien-2-yl]oxyoxane is C=C(/C=C/CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](C)C[C@H]1C)OC(C)C.
What is the InChIKey of (2S,3R,5R,6R)-2,3,5-trimethyl-6-[(2R,5E)-7-propan-2-yloxyocta-5,7-dien-2-yl]oxyoxane?
The InChIKey is CGJHCBQCJPJHGB-PQXCDXMHSA-N. The full InChI is InChI=1S/C19H34O3/c1-13(2)20-16(5)10-8-9-11-17(6)21-19-15(4)12-14(3)18(7)22-19/h8,10,13-15,17-19H,5,9,11-12H2,1-4,6-7H3/b10-8+/t14-,15-,17-,18+,19-/m1/s1.
What are the key properties of (2S,3R,5R,6R)-2,3,5-trimethyl-6-[(2R,5E)-7-propan-2-yloxyocta-5,7-dien-2-yl]oxyoxane?
(2S,3R,5R,6R)-2,3,5-trimethyl-6-[(2R,5E)-7-propan-2-yloxyocta-5,7-dien-2-yl]oxyoxane has a molecular weight of 310.48 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,6R)-2,3,5-trimethyl-6-[(2R,5E)-7-propan-2-yloxyocta-5,7-dien-2-yl]oxyoxane is sourced from PubChem (CID 155326761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).