(1S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(oxan-2-yloxymethyl)prop-2-en-1-ol

C16H26O5 — CID 102459348

IUPAC(1S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(oxan-2-yloxymethyl)prop-2-en-1-ol
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)C(=C)COC1CCCCO1
InChIInChI=1S/C16H26O5/c1-5-12-15(21-16(3,4)20-12)14(17)11(2)10-19-13-8-6-7-9-18-13/h5,12-15,17H,1-2,6-10H2,3-4H3/t12-,13?,14-,15-/m0/s1
InChIKeyLWMNWTWNZBHEFX-AKRBKJBTSA-N
MW298.38 g/mol
LogP2.15
Rot. Bonds6

About (1S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(oxan-2-yloxymethyl)prop-2-en-1-ol

(1S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(oxan-2-yloxymethyl)prop-2-en-1-ol (PubChem CID 102459348) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is (1S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(oxan-2-yloxymethyl)prop-2-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(oxan-2-yloxymethyl)prop-2-en-1-ol
PubChem CID102459348
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name(1S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(oxan-2-yloxymethyl)prop-2-en-1-ol
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)C(=C)COC1CCCCO1
InChIInChI=1S/C16H26O5/c1-5-12-15(21-16(3,4)20-12)14(17)11(2)10-19-13-8-6-7-9-18-13/h5,12-15,17H,1-2,6-10H2,3-4H3/t12-,13?,14-,15-/m0/s1
InChIKeyLWMNWTWNZBHEFX-AKRBKJBTSA-N
XLogP2.15
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[(4S,5S)-5-[(1R)-1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)but-2-yn-1-ol
CID 11201462
(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 101190281
5-(oxan-2-yloxy)pent-1-en-3-ol
CID 15194608
(2S)-2-[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enoxy]oxane
CID 93475878
3-methyl-4-(oxan-2-yloxy)but-2-en-1-ol
CID 71330033
2-[(2E,4Z)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpenta-2,4-dienoxy]oxane
CID 135037180
2-[(E)-4-(oxan-2-yloxy)but-2-enoxy]oxane
CID 14103518
dimethyl 2-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(oxan-2-yloxymethyl)penta-2,3-dienoyl]-2-prop-2-enylpropanedioate
CID 15933175
2-(oxan-2-yloxymethyl)-1-trimethylsilyloct-1-en-3-ol
CID 59990282
(2S)-2-pent-4-enoxyoxane
CID 58779863
2-[(2Z)-2,6-dimethylhepta-2,5-dienoxy]oxane
CID 10775534
2-[(2E,4E)-6-(oxan-2-yloxy)hexa-2,4-dienoxy]oxane
CID 14026777

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(oxan-2-yloxymethyl)prop-2-en-1-ol?
The IUPAC name of (1S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(oxan-2-yloxymethyl)prop-2-en-1-ol (CID 102459348) is (1S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(oxan-2-yloxymethyl)prop-2-en-1-ol.
What is the SMILES notation for (1S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(oxan-2-yloxymethyl)prop-2-en-1-ol?
The canonical SMILES for (1S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(oxan-2-yloxymethyl)prop-2-en-1-ol is C=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)C(=C)COC1CCCCO1.
What is the InChIKey of (1S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(oxan-2-yloxymethyl)prop-2-en-1-ol?
The InChIKey is LWMNWTWNZBHEFX-AKRBKJBTSA-N. The full InChI is InChI=1S/C16H26O5/c1-5-12-15(21-16(3,4)20-12)14(17)11(2)10-19-13-8-6-7-9-18-13/h5,12-15,17H,1-2,6-10H2,3-4H3/t12-,13?,14-,15-/m0/s1.
What are the key properties of (1S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(oxan-2-yloxymethyl)prop-2-en-1-ol?
(1S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(oxan-2-yloxymethyl)prop-2-en-1-ol has a molecular weight of 298.38 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(oxan-2-yloxymethyl)prop-2-en-1-ol is sourced from PubChem (CID 102459348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).