(2S,3aS,6aS)-6-methylidene-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5-one

C10H14O3 — CID 10702580

IUPAC(2S,3aS,6aS)-6-methylidene-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5-one
SMILESC=C1C(=O)O[C@H]2C[C@@H](C(C)C)O[C@@H]12
InChIInChI=1S/C10H14O3/c1-5(2)7-4-8-9(12-7)6(3)10(11)13-8/h5,7-9H,3-4H2,1-2H3/t7-,8-,9-/m0/s1
InChIKeyLRXJJTPEPCFPQY-CIUDSAMLSA-N
MW182.22 g/mol
LogP1.28
Rot. Bonds1

About (2S,3aS,6aS)-6-methylidene-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5-one

(2S,3aS,6aS)-6-methylidene-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5-one (PubChem CID 10702580) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2S,3aS,6aS)-6-methylidene-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5-one.

Molecular Properties

Compound Name(2S,3aS,6aS)-6-methylidene-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5-one
PubChem CID10702580
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(2S,3aS,6aS)-6-methylidene-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5-one
SMILESC=C1C(=O)O[C@H]2C[C@@H](C(C)C)O[C@@H]12
InChIInChI=1S/C10H14O3/c1-5(2)7-4-8-9(12-7)6(3)10(11)13-8/h5,7-9H,3-4H2,1-2H3/t7-,8-,9-/m0/s1
InChIKeyLRXJJTPEPCFPQY-CIUDSAMLSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-6-methylidene-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5-one?
The IUPAC name of (2S,3aS,6aS)-6-methylidene-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5-one (CID 10702580) is (2S,3aS,6aS)-6-methylidene-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5-one.
What is the SMILES notation for (2S,3aS,6aS)-6-methylidene-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5-one?
The canonical SMILES for (2S,3aS,6aS)-6-methylidene-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5-one is C=C1C(=O)O[C@H]2C[C@@H](C(C)C)O[C@@H]12.
What is the InChIKey of (2S,3aS,6aS)-6-methylidene-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5-one?
The InChIKey is LRXJJTPEPCFPQY-CIUDSAMLSA-N. The full InChI is InChI=1S/C10H14O3/c1-5(2)7-4-8-9(12-7)6(3)10(11)13-8/h5,7-9H,3-4H2,1-2H3/t7-,8-,9-/m0/s1.
What are the key properties of (2S,3aS,6aS)-6-methylidene-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5-one?
(2S,3aS,6aS)-6-methylidene-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5-one has a molecular weight of 182.22 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-6-methylidene-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5-one is sourced from PubChem (CID 10702580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).