(4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyloxolan-2-one

C12H18O4 — CID 11075104

IUPAC(4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyloxolan-2-one
SMILESC=CC[C@@H]1OC(=O)C[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H18O4/c1-4-5-9-8(6-11(13)15-9)10-7-14-12(2,3)16-10/h4,8-10H,1,5-7H2,2-3H3/t8-,9-,10+/m0/s1
InChIKeyWQZYZSLXRYYQKJ-LPEHRKFASA-N
MW226.27 g/mol
LogP1.65
Rot. Bonds3

About (4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyloxolan-2-one

(4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyloxolan-2-one (PubChem CID 11075104) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyloxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyloxolan-2-one
PubChem CID11075104
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyloxolan-2-one
SMILESC=CC[C@@H]1OC(=O)C[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H18O4/c1-4-5-9-8(6-11(13)15-9)10-7-14-12(2,3)16-10/h4,8-10H,1,5-7H2,2-3H3/t8-,9-,10+/m0/s1
InChIKeyWQZYZSLXRYYQKJ-LPEHRKFASA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
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 (4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyloxolan-2-one?
The IUPAC name of (4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyloxolan-2-one (CID 11075104) is (4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyloxolan-2-one.
What is the SMILES notation for (4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyloxolan-2-one?
The canonical SMILES for (4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyloxolan-2-one is C=CC[C@@H]1OC(=O)C[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyloxolan-2-one?
The InChIKey is WQZYZSLXRYYQKJ-LPEHRKFASA-N. The full InChI is InChI=1S/C12H18O4/c1-4-5-9-8(6-11(13)15-9)10-7-14-12(2,3)16-10/h4,8-10H,1,5-7H2,2-3H3/t8-,9-,10+/m0/s1.
What are the key properties of (4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyloxolan-2-one?
(4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyloxolan-2-one has a molecular weight of 226.27 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyloxolan-2-one is sourced from PubChem (CID 11075104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).