(4R,5R)-4-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane

C18H26O4 — CID 89090845

IUPAC(4R,5R)-4-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane
SMILESC/C=C/[C@H]1OC(C)(C)O[C@@H]1CC#CC#CCOC(C)(C)OC
InChIInChI=1S/C18H26O4/c1-7-12-15-16(22-18(4,5)21-15)13-10-8-9-11-14-20-17(2,3)19-6/h7,12,15-16H,13-14H2,1-6H3/b12-7+/t15-,16-/m1/s1
InChIKeyOQJOCYRHOFXJCK-PWEFJHHISA-N
MW306.40 g/mol
LogP2.88
Rot. Bonds5

About (4R,5R)-4-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane

(4R,5R)-4-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane (PubChem CID 89090845) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (4R,5R)-4-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane
PubChem CID89090845
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(4R,5R)-4-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane
SMILESC/C=C/[C@H]1OC(C)(C)O[C@@H]1CC#CC#CCOC(C)(C)OC
InChIInChI=1S/C18H26O4/c1-7-12-15-16(22-18(4,5)21-15)13-10-8-9-11-14-20-17(2,3)19-6/h7,12,15-16H,13-14H2,1-6H3/b12-7+/t15-,16-/m1/s1
InChIKeyOQJOCYRHOFXJCK-PWEFJHHISA-N
XLogP2.88
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane?
The IUPAC name of (4R,5R)-4-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane (CID 89090845) is (4R,5R)-4-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane is C/C=C/[C@H]1OC(C)(C)O[C@@H]1CC#CC#CCOC(C)(C)OC.
What is the InChIKey of (4R,5R)-4-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane?
The InChIKey is OQJOCYRHOFXJCK-PWEFJHHISA-N. The full InChI is InChI=1S/C18H26O4/c1-7-12-15-16(22-18(4,5)21-15)13-10-8-9-11-14-20-17(2,3)19-6/h7,12,15-16H,13-14H2,1-6H3/b12-7+/t15-,16-/m1/s1.
What are the key properties of (4R,5R)-4-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane?
(4R,5R)-4-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane has a molecular weight of 306.40 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane is sourced from PubChem (CID 89090845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).