(1S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[5-(2-hydroxyethyl)-4-methylideneoxolan-2-yl]ethanol

C14H24O5 — CID 134954972

IUPAC(1S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[5-(2-hydroxyethyl)-4-methylideneoxolan-2-yl]ethanol
SMILESC=C1CC([C@@H](O)C[C@H]2COC(C)(C)O2)OC1CCO
InChIInChI=1S/C14H24O5/c1-9-6-13(18-12(9)4-5-15)11(16)7-10-8-17-14(2,3)19-10/h10-13,15-16H,1,4-8H2,2-3H3/t10-,11-,12?,13?/m0/s1
InChIKeyITKOXPRYYWASEQ-ZSVAQUKISA-N
MW272.34 g/mol
LogP0.99
Rot. Bonds5

About (1S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[5-(2-hydroxyethyl)-4-methylideneoxolan-2-yl]ethanol

(1S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[5-(2-hydroxyethyl)-4-methylideneoxolan-2-yl]ethanol (PubChem CID 134954972) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is (1S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[5-(2-hydroxyethyl)-4-methylideneoxolan-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[5-(2-hydroxyethyl)-4-methylideneoxolan-2-yl]ethanol
PubChem CID134954972
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name(1S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[5-(2-hydroxyethyl)-4-methylideneoxolan-2-yl]ethanol
SMILESC=C1CC([C@@H](O)C[C@H]2COC(C)(C)O2)OC1CCO
InChIInChI=1S/C14H24O5/c1-9-6-13(18-12(9)4-5-15)11(16)7-10-8-17-14(2,3)19-10/h10-13,15-16H,1,4-8H2,2-3H3/t10-,11-,12?,13?/m0/s1
InChIKeyITKOXPRYYWASEQ-ZSVAQUKISA-N
XLogP0.99
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (1S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[5-(2-hydroxyethyl)-4-methylideneoxolan-2-yl]ethanol?
The IUPAC name of (1S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[5-(2-hydroxyethyl)-4-methylideneoxolan-2-yl]ethanol (CID 134954972) is (1S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[5-(2-hydroxyethyl)-4-methylideneoxolan-2-yl]ethanol.
What is the SMILES notation for (1S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[5-(2-hydroxyethyl)-4-methylideneoxolan-2-yl]ethanol?
The canonical SMILES for (1S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[5-(2-hydroxyethyl)-4-methylideneoxolan-2-yl]ethanol is C=C1CC([C@@H](O)C[C@H]2COC(C)(C)O2)OC1CCO.
What is the InChIKey of (1S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[5-(2-hydroxyethyl)-4-methylideneoxolan-2-yl]ethanol?
The InChIKey is ITKOXPRYYWASEQ-ZSVAQUKISA-N. The full InChI is InChI=1S/C14H24O5/c1-9-6-13(18-12(9)4-5-15)11(16)7-10-8-17-14(2,3)19-10/h10-13,15-16H,1,4-8H2,2-3H3/t10-,11-,12?,13?/m0/s1.
What are the key properties of (1S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[5-(2-hydroxyethyl)-4-methylideneoxolan-2-yl]ethanol?
(1S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[5-(2-hydroxyethyl)-4-methylideneoxolan-2-yl]ethanol has a molecular weight of 272.34 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[5-(2-hydroxyethyl)-4-methylideneoxolan-2-yl]ethanol is sourced from PubChem (CID 134954972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).