(3S,4R,5R)-3-(1,3-dioxolan-2-ylmethyl)-5-methyl-4-(2-methylprop-1-enyl)oxane

C14H24O3 — CID 135069178

IUPAC(3S,4R,5R)-3-(1,3-dioxolan-2-ylmethyl)-5-methyl-4-(2-methylprop-1-enyl)oxane
SMILESCC(C)=C[C@H]1[C@H](CC2OCCO2)COC[C@@H]1C
InChIInChI=1S/C14H24O3/c1-10(2)6-13-11(3)8-15-9-12(13)7-14-16-4-5-17-14/h6,11-14H,4-5,7-9H2,1-3H3/t11-,12+,13+/m0/s1
InChIKeyKTMVDMOKEROHPY-YNEHKIRRSA-N
MW240.34 g/mol
LogP2.61
Rot. Bonds3

About (3S,4R,5R)-3-(1,3-dioxolan-2-ylmethyl)-5-methyl-4-(2-methylprop-1-enyl)oxane

(3S,4R,5R)-3-(1,3-dioxolan-2-ylmethyl)-5-methyl-4-(2-methylprop-1-enyl)oxane (PubChem CID 135069178) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (3S,4R,5R)-3-(1,3-dioxolan-2-ylmethyl)-5-methyl-4-(2-methylprop-1-enyl)oxane.

Molecular Properties

Compound Name(3S,4R,5R)-3-(1,3-dioxolan-2-ylmethyl)-5-methyl-4-(2-methylprop-1-enyl)oxane
PubChem CID135069178
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(3S,4R,5R)-3-(1,3-dioxolan-2-ylmethyl)-5-methyl-4-(2-methylprop-1-enyl)oxane
SMILESCC(C)=C[C@H]1[C@H](CC2OCCO2)COC[C@@H]1C
InChIInChI=1S/C14H24O3/c1-10(2)6-13-11(3)8-15-9-12(13)7-14-16-4-5-17-14/h6,11-14H,4-5,7-9H2,1-3H3/t11-,12+,13+/m0/s1
InChIKeyKTMVDMOKEROHPY-YNEHKIRRSA-N
XLogP2.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-(1,3-dioxolan-2-ylmethyl)-5-methyl-4-(2-methylprop-1-enyl)oxane?
The IUPAC name of (3S,4R,5R)-3-(1,3-dioxolan-2-ylmethyl)-5-methyl-4-(2-methylprop-1-enyl)oxane (CID 135069178) is (3S,4R,5R)-3-(1,3-dioxolan-2-ylmethyl)-5-methyl-4-(2-methylprop-1-enyl)oxane.
What is the SMILES notation for (3S,4R,5R)-3-(1,3-dioxolan-2-ylmethyl)-5-methyl-4-(2-methylprop-1-enyl)oxane?
The canonical SMILES for (3S,4R,5R)-3-(1,3-dioxolan-2-ylmethyl)-5-methyl-4-(2-methylprop-1-enyl)oxane is CC(C)=C[C@H]1[C@H](CC2OCCO2)COC[C@@H]1C.
What is the InChIKey of (3S,4R,5R)-3-(1,3-dioxolan-2-ylmethyl)-5-methyl-4-(2-methylprop-1-enyl)oxane?
The InChIKey is KTMVDMOKEROHPY-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H24O3/c1-10(2)6-13-11(3)8-15-9-12(13)7-14-16-4-5-17-14/h6,11-14H,4-5,7-9H2,1-3H3/t11-,12+,13+/m0/s1.
What are the key properties of (3S,4R,5R)-3-(1,3-dioxolan-2-ylmethyl)-5-methyl-4-(2-methylprop-1-enyl)oxane?
(3S,4R,5R)-3-(1,3-dioxolan-2-ylmethyl)-5-methyl-4-(2-methylprop-1-enyl)oxane has a molecular weight of 240.34 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-(1,3-dioxolan-2-ylmethyl)-5-methyl-4-(2-methylprop-1-enyl)oxane is sourced from PubChem (CID 135069178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).