(2S,7aS)-3-methylidene-2-propyl-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one

C11H16O3 — CID 142619472

IUPAC(2S,7aS)-3-methylidene-2-propyl-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one
SMILESC=C1C2OC(=O)CC[C@@H]2O[C@H]1CCC
InChIInChI=1S/C11H16O3/c1-3-4-8-7(2)11-9(13-8)5-6-10(12)14-11/h8-9,11H,2-6H2,1H3/t8-,9-,11?/m0/s1
InChIKeyJNUPFNSYBMLIGO-HBEAOTSJSA-N
MW196.25 g/mol
LogP1.82
Rot. Bonds2

About (2S,7aS)-3-methylidene-2-propyl-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one

(2S,7aS)-3-methylidene-2-propyl-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one (PubChem CID 142619472) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (2S,7aS)-3-methylidene-2-propyl-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one.

Molecular Properties

Compound Name(2S,7aS)-3-methylidene-2-propyl-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one
PubChem CID142619472
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(2S,7aS)-3-methylidene-2-propyl-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one
SMILESC=C1C2OC(=O)CC[C@@H]2O[C@H]1CCC
InChIInChI=1S/C11H16O3/c1-3-4-8-7(2)11-9(13-8)5-6-10(12)14-11/h8-9,11H,2-6H2,1H3/t8-,9-,11?/m0/s1
InChIKeyJNUPFNSYBMLIGO-HBEAOTSJSA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2S,7aS)-3-methylidene-2-propyl-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one?
The IUPAC name of (2S,7aS)-3-methylidene-2-propyl-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one (CID 142619472) is (2S,7aS)-3-methylidene-2-propyl-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one.
What is the SMILES notation for (2S,7aS)-3-methylidene-2-propyl-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one?
The canonical SMILES for (2S,7aS)-3-methylidene-2-propyl-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one is C=C1C2OC(=O)CC[C@@H]2O[C@H]1CCC.
What is the InChIKey of (2S,7aS)-3-methylidene-2-propyl-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one?
The InChIKey is JNUPFNSYBMLIGO-HBEAOTSJSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-4-8-7(2)11-9(13-8)5-6-10(12)14-11/h8-9,11H,2-6H2,1H3/t8-,9-,11?/m0/s1.
What are the key properties of (2S,7aS)-3-methylidene-2-propyl-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one?
(2S,7aS)-3-methylidene-2-propyl-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one has a molecular weight of 196.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7aS)-3-methylidene-2-propyl-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one is sourced from PubChem (CID 142619472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).