(3S,5R)-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione

C10H14O3 — CID 10035258

IUPAC(3S,5R)-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione
SMILESC=CC[C@@H]1C(=O)O[C@H](C(C)C)C1=O
InChIInChI=1S/C10H14O3/c1-4-5-7-8(11)9(6(2)3)13-10(7)12/h4,6-7,9H,1,5H2,2-3H3/t7-,9+/m0/s1
InChIKeyJTXGZOMDWQNYJK-IONNQARKSA-N
MW182.22 g/mol
LogP1.33
Rot. Bonds3

About (3S,5R)-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione

(3S,5R)-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione (PubChem CID 10035258) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3S,5R)-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione.

Molecular Properties

Compound Name(3S,5R)-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione
PubChem CID10035258
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3S,5R)-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione
SMILESC=CC[C@@H]1C(=O)O[C@H](C(C)C)C1=O
InChIInChI=1S/C10H14O3/c1-4-5-7-8(11)9(6(2)3)13-10(7)12/h4,6-7,9H,1,5H2,2-3H3/t7-,9+/m0/s1
InChIKeyJTXGZOMDWQNYJK-IONNQARKSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-propan-2-yl-3-prop-2-enyloxolane-2,4-dione?
The IUPAC name of (3S,5R)-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione (CID 10035258) is (3S,5R)-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione.
What is the SMILES notation for (3S,5R)-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione?
The canonical SMILES for (3S,5R)-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione is C=CC[C@@H]1C(=O)O[C@H](C(C)C)C1=O.
What is the InChIKey of (3S,5R)-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione?
The InChIKey is JTXGZOMDWQNYJK-IONNQARKSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-5-7-8(11)9(6(2)3)13-10(7)12/h4,6-7,9H,1,5H2,2-3H3/t7-,9+/m0/s1.
What are the key properties of (3S,5R)-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione?
(3S,5R)-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione has a molecular weight of 182.22 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione is sourced from PubChem (CID 10035258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).