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

C9H16O4 — CID 11355928

IUPAC(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
SMILESC=C[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C9H16O4/c1-4-6(11)8-7(5-10)12-9(2,3)13-8/h4,6-8,10-11H,1,5H2,2-3H3/t6-,7+,8-/m0/s1
InChIKeyUHKNRQMDDIXWDE-RNJXMRFFSA-N
MW188.22 g/mol
LogP0.05
Rot. Bonds3

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

(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol (PubChem CID 11355928) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
PubChem CID11355928
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
SMILESC=C[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C9H16O4/c1-4-6(11)8-7(5-10)12-9(2,3)13-8/h4,6-8,10-11H,1,5H2,2-3H3/t6-,7+,8-/m0/s1
InChIKeyUHKNRQMDDIXWDE-RNJXMRFFSA-N
XLogP0.05
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The IUPAC name of (1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol (CID 11355928) is (1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol.
What is the SMILES notation for (1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The canonical SMILES for (1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol is C=C[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1CO.
What is the InChIKey of (1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The InChIKey is UHKNRQMDDIXWDE-RNJXMRFFSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-6(11)8-7(5-10)12-9(2,3)13-8/h4,6-8,10-11H,1,5H2,2-3H3/t6-,7+,8-/m0/s1.
What are the key properties of (1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol has a molecular weight of 188.22 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol is sourced from PubChem (CID 11355928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).