(4E,6S)-4-(2,2-dimethylpropylidene)-6-ethenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one

C14H20O2 — CID 102186055

IUPAC(4E,6S)-4-(2,2-dimethylpropylidene)-6-ethenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
SMILESC=C[C@@H]1C(=O)/C(=C/C(C)(C)C)C2COCC21
InChIInChI=1S/C14H20O2/c1-5-9-11-7-16-8-12(11)10(13(9)15)6-14(2,3)4/h5-6,9,11-12H,1,7-8H2,2-4H3/b10-6+/t9-,11?,12?/m0/s1
InChIKeyDCHKJFNPAGGKPN-VGAIFNRVSA-N
MW220.31 g/mol
LogP2.61
Rot. Bonds1

About (4E,6S)-4-(2,2-dimethylpropylidene)-6-ethenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one

(4E,6S)-4-(2,2-dimethylpropylidene)-6-ethenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one (PubChem CID 102186055) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (4E,6S)-4-(2,2-dimethylpropylidene)-6-ethenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(4E,6S)-4-(2,2-dimethylpropylidene)-6-ethenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
PubChem CID102186055
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(4E,6S)-4-(2,2-dimethylpropylidene)-6-ethenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
SMILESC=C[C@@H]1C(=O)/C(=C/C(C)(C)C)C2COCC21
InChIInChI=1S/C14H20O2/c1-5-9-11-7-16-8-12(11)10(13(9)15)6-14(2,3)4/h5-6,9,11-12H,1,7-8H2,2-4H3/b10-6+/t9-,11?,12?/m0/s1
InChIKeyDCHKJFNPAGGKPN-VGAIFNRVSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Oxatricyclo[5.2.1.02,6]dec-8-en-10-one
CID 15526521
4-Oxatricyclo[5.2.1.02,6]dec-1(9)-en-10-one
CID 91084393
5-(2-Methylpropoxymethyl)bicyclo[2.2.1]hept-2-en-7-one
CID 172736415
5-(Propoxymethyl)bicyclo[2.2.1]hept-2-en-7-one
CID 172771145
5-(Butoxymethyl)bicyclo[2.2.1]hept-2-en-7-one
CID 172791730
(3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10607503
(1R,2R,6S,7S)-4-oxatricyclo[5.2.1.02,6]dec-8-en-10-one
CID 10975662
(6S)-6-ethenyl-4-propan-2-ylidene-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 102186050
(6E)-6-ethylidene-4-propan-2-ylidene-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
CID 102186051
(4E,6E)-4-(2,2-dimethylpropylidene)-6-ethylidene-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
CID 102186056
(5S,6R,6aS)-5-ethenyl-6-(methoxymethyl)-2,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one
CID 132566880
(3aR,4E,6S,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 177599659

Frequently Asked Questions

What is the IUPAC name of (4E,6S)-4-(2,2-dimethylpropylidene)-6-ethenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
The IUPAC name of (4E,6S)-4-(2,2-dimethylpropylidene)-6-ethenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one (CID 102186055) is (4E,6S)-4-(2,2-dimethylpropylidene)-6-ethenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one.
What is the SMILES notation for (4E,6S)-4-(2,2-dimethylpropylidene)-6-ethenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
The canonical SMILES for (4E,6S)-4-(2,2-dimethylpropylidene)-6-ethenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one is C=C[C@@H]1C(=O)/C(=C/C(C)(C)C)C2COCC21.
What is the InChIKey of (4E,6S)-4-(2,2-dimethylpropylidene)-6-ethenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
The InChIKey is DCHKJFNPAGGKPN-VGAIFNRVSA-N. The full InChI is InChI=1S/C14H20O2/c1-5-9-11-7-16-8-12(11)10(13(9)15)6-14(2,3)4/h5-6,9,11-12H,1,7-8H2,2-4H3/b10-6+/t9-,11?,12?/m0/s1.
What are the key properties of (4E,6S)-4-(2,2-dimethylpropylidene)-6-ethenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
(4E,6S)-4-(2,2-dimethylpropylidene)-6-ethenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one has a molecular weight of 220.31 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6S)-4-(2,2-dimethylpropylidene)-6-ethenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one is sourced from PubChem (CID 102186055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).