(1S,2S)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-ethylpropane-1,3-diol

C15H28O4 — CID 11716010

IUPAC(1S,2S)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-ethylpropane-1,3-diol
SMILESCC[C@@H](CO)[C@H](O)[C@H]1OC(C)(C)O[C@@H]1/C=C/C(C)C
InChIInChI=1S/C15H28O4/c1-6-11(9-16)13(17)14-12(8-7-10(2)3)18-15(4,5)19-14/h7-8,10-14,16-17H,6,9H2,1-5H3/b8-7+/t11-,12+,13-,14-/m0/s1
InChIKeySVNRGHKWTWEZHK-XBARHJEHSA-N
MW272.38 g/mol
LogP2.10
Rot. Bonds6

About (1S,2S)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-ethylpropane-1,3-diol

(1S,2S)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-ethylpropane-1,3-diol (PubChem CID 11716010) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (1S,2S)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name(1S,2S)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-ethylpropane-1,3-diol
PubChem CID11716010
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(1S,2S)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-ethylpropane-1,3-diol
SMILESCC[C@@H](CO)[C@H](O)[C@H]1OC(C)(C)O[C@@H]1/C=C/C(C)C
InChIInChI=1S/C15H28O4/c1-6-11(9-16)13(17)14-12(8-7-10(2)3)18-15(4,5)19-14/h7-8,10-14,16-17H,6,9H2,1-5H3/b8-7+/t11-,12+,13-,14-/m0/s1
InChIKeySVNRGHKWTWEZHK-XBARHJEHSA-N
XLogP2.10
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-ethylpropane-1,3-diol with MolForge

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Related Compounds

[(4S,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]methanol
CID 101368208
(1S,2S)-1-[(4R,5R)-5-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropane-1,3-diol
CID 46913996
(4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 54241710
(1R)-1-[(4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 6541365
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 688134
(1R)-1-[(4R,5R)-5-[(2R)-1-hydroxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 142063838
(4R,5R)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 119087566
(E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol
CID 25170830
(2S,3S)-2-ethylbutane-1,3-diol
CID 87152899
(2R,3R)-2-ethylbutane-1,3-diol
CID 130733536
(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 102435933
(2S)-1-[(2S)-3,3-dimethyloxiran-2-yl]propan-2-ol
CID 102348877

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-ethylpropane-1,3-diol?
The IUPAC name of (1S,2S)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-ethylpropane-1,3-diol (CID 11716010) is (1S,2S)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-ethylpropane-1,3-diol.
What is the SMILES notation for (1S,2S)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-ethylpropane-1,3-diol?
The canonical SMILES for (1S,2S)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-ethylpropane-1,3-diol is CC[C@@H](CO)[C@H](O)[C@H]1OC(C)(C)O[C@@H]1/C=C/C(C)C.
What is the InChIKey of (1S,2S)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-ethylpropane-1,3-diol?
The InChIKey is SVNRGHKWTWEZHK-XBARHJEHSA-N. The full InChI is InChI=1S/C15H28O4/c1-6-11(9-16)13(17)14-12(8-7-10(2)3)18-15(4,5)19-14/h7-8,10-14,16-17H,6,9H2,1-5H3/b8-7+/t11-,12+,13-,14-/m0/s1.
What are the key properties of (1S,2S)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-ethylpropane-1,3-diol?
(1S,2S)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-ethylpropane-1,3-diol has a molecular weight of 272.38 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 11716010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).