(2S,3S,4R,5R)-3,4-dimethoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane

C16H28O3 — CID 176612850

IUPAC(2S,3S,4R,5R)-3,4-dimethoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane
SMILESC=C=C[C@@]1(OC)[C@H](OC)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=1S/C16H28O3/c1-8-9-16(18-7)14(12(4)5)19-13(10-11(2)3)15(16)17-6/h9,11-15H,1,10H2,2-7H3/t13-,14+,15-,16+/m1/s1
InChIKeyVTLFZDDINNCPLC-QXSJWSMHSA-N
MW268.40 g/mol
LogP3.20
Rot. Bonds6

About (2S,3S,4R,5R)-3,4-dimethoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane

(2S,3S,4R,5R)-3,4-dimethoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane (PubChem CID 176612850) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3,4-dimethoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane.

Molecular Properties

Compound Name(2S,3S,4R,5R)-3,4-dimethoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane
PubChem CID176612850
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(2S,3S,4R,5R)-3,4-dimethoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane
SMILESC=C=C[C@@]1(OC)[C@H](OC)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=1S/C16H28O3/c1-8-9-16(18-7)14(12(4)5)19-13(10-11(2)3)15(16)17-6/h9,11-15H,1,10H2,2-7H3/t13-,14+,15-,16+/m1/s1
InChIKeyVTLFZDDINNCPLC-QXSJWSMHSA-N
XLogP3.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3,4-dimethoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane?
The IUPAC name of (2S,3S,4R,5R)-3,4-dimethoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane (CID 176612850) is (2S,3S,4R,5R)-3,4-dimethoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane.
What is the SMILES notation for (2S,3S,4R,5R)-3,4-dimethoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane?
The canonical SMILES for (2S,3S,4R,5R)-3,4-dimethoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane is C=C=C[C@@]1(OC)[C@H](OC)[C@@H](CC(C)C)O[C@H]1C(C)C.
What is the InChIKey of (2S,3S,4R,5R)-3,4-dimethoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane?
The InChIKey is VTLFZDDINNCPLC-QXSJWSMHSA-N. The full InChI is InChI=1S/C16H28O3/c1-8-9-16(18-7)14(12(4)5)19-13(10-11(2)3)15(16)17-6/h9,11-15H,1,10H2,2-7H3/t13-,14+,15-,16+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-3,4-dimethoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane?
(2S,3S,4R,5R)-3,4-dimethoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane has a molecular weight of 268.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-3,4-dimethoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane is sourced from PubChem (CID 176612850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).