(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enoxy-3-prop-2-enyloxolane-2,4-dione

C15H20O6 — CID 10469826

IUPAC(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enoxy-3-prop-2-enyloxolane-2,4-dione
SMILESC=CCO[C@]1(CC=C)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)C1=O
InChIInChI=1S/C15H20O6/c1-5-7-15(18-8-6-2)12(16)11(20-13(15)17)10-9-19-14(3,4)21-10/h5-6,10-11H,1-2,7-9H2,3-4H3/t10-,11+,15-/m0/s1
InChIKeyMCJZRLNABXUNJK-RWSFTLGLSA-N
MW296.32 g/mol
LogP1.15
Rot. Bonds6

About (3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enoxy-3-prop-2-enyloxolane-2,4-dione

(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enoxy-3-prop-2-enyloxolane-2,4-dione (PubChem CID 10469826) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enoxy-3-prop-2-enyloxolane-2,4-dione.

Molecular Properties

Compound Name(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enoxy-3-prop-2-enyloxolane-2,4-dione
PubChem CID10469826
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enoxy-3-prop-2-enyloxolane-2,4-dione
SMILESC=CCO[C@]1(CC=C)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)C1=O
InChIInChI=1S/C15H20O6/c1-5-7-15(18-8-6-2)12(16)11(20-13(15)17)10-9-19-14(3,4)21-10/h5-6,10-11H,1-2,7-9H2,3-4H3/t10-,11+,15-/m0/s1
InChIKeyMCJZRLNABXUNJK-RWSFTLGLSA-N
XLogP1.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enoxy-3-prop-2-enyloxolane-2,4-dione?
The IUPAC name of (3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enoxy-3-prop-2-enyloxolane-2,4-dione (CID 10469826) is (3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enoxy-3-prop-2-enyloxolane-2,4-dione.
What is the SMILES notation for (3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enoxy-3-prop-2-enyloxolane-2,4-dione?
The canonical SMILES for (3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enoxy-3-prop-2-enyloxolane-2,4-dione is C=CCO[C@]1(CC=C)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)C1=O.
What is the InChIKey of (3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enoxy-3-prop-2-enyloxolane-2,4-dione?
The InChIKey is MCJZRLNABXUNJK-RWSFTLGLSA-N. The full InChI is InChI=1S/C15H20O6/c1-5-7-15(18-8-6-2)12(16)11(20-13(15)17)10-9-19-14(3,4)21-10/h5-6,10-11H,1-2,7-9H2,3-4H3/t10-,11+,15-/m0/s1.
What are the key properties of (3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enoxy-3-prop-2-enyloxolane-2,4-dione?
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enoxy-3-prop-2-enyloxolane-2,4-dione has a molecular weight of 296.32 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enoxy-3-prop-2-enyloxolane-2,4-dione is sourced from PubChem (CID 10469826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).