(2S)-2-[(4R)-3-methylidene-2-oxoheptan-4-yl]-2H-furan-5-one

C12H16O3 — CID 121001197

IUPAC(2S)-2-[(4R)-3-methylidene-2-oxoheptan-4-yl]-2H-furan-5-one
SMILESC=C(C(C)=O)[C@@H](CCC)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C12H16O3/c1-4-5-10(8(2)9(3)13)11-6-7-12(14)15-11/h6-7,10-11H,2,4-5H2,1,3H3/t10-,11+/m1/s1
InChIKeyYTHZHSKQEYHCNA-MNOVXSKESA-N
MW208.26 g/mol
LogP2.03
Rot. Bonds5

About (2S)-2-[(4R)-3-methylidene-2-oxoheptan-4-yl]-2H-furan-5-one

(2S)-2-[(4R)-3-methylidene-2-oxoheptan-4-yl]-2H-furan-5-one (PubChem CID 121001197) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (2S)-2-[(4R)-3-methylidene-2-oxoheptan-4-yl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(4R)-3-methylidene-2-oxoheptan-4-yl]-2H-furan-5-one
PubChem CID121001197
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(2S)-2-[(4R)-3-methylidene-2-oxoheptan-4-yl]-2H-furan-5-one
SMILESC=C(C(C)=O)[C@@H](CCC)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C12H16O3/c1-4-5-10(8(2)9(3)13)11-6-7-12(14)15-11/h6-7,10-11H,2,4-5H2,1,3H3/t10-,11+/m1/s1
InChIKeyYTHZHSKQEYHCNA-MNOVXSKESA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4R)-3-methylidene-2-oxoheptan-4-yl]-2H-furan-5-one with MolForge

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Related Compounds

Costunolide
CID 5281437
Prostaglandins
CID 6145931
(-)-Xanthatin
CID 5281511
Sedanolide
CID 5018391
Aristolactone
CID 13821316
Cyclodeca(b)furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aS-(3aR*,6E,10E,11aS*))-
CID 6436243
(6Z,10Z)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 5367559
Anthecotulide
CID 11962174
Cembratetraene-16,2:19,6-diolide
CID 23815258
6,10-Dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 556919
3,7,11,15(17)-Cembratetraene-16,2:19,6-diolide
CID 6451060
MKN-003a
CID 11075054

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R)-3-methylidene-2-oxoheptan-4-yl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[(4R)-3-methylidene-2-oxoheptan-4-yl]-2H-furan-5-one (CID 121001197) is (2S)-2-[(4R)-3-methylidene-2-oxoheptan-4-yl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(4R)-3-methylidene-2-oxoheptan-4-yl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(4R)-3-methylidene-2-oxoheptan-4-yl]-2H-furan-5-one is C=C(C(C)=O)[C@@H](CCC)[C@@H]1C=CC(=O)O1.
What is the InChIKey of (2S)-2-[(4R)-3-methylidene-2-oxoheptan-4-yl]-2H-furan-5-one?
The InChIKey is YTHZHSKQEYHCNA-MNOVXSKESA-N. The full InChI is InChI=1S/C12H16O3/c1-4-5-10(8(2)9(3)13)11-6-7-12(14)15-11/h6-7,10-11H,2,4-5H2,1,3H3/t10-,11+/m1/s1.
What are the key properties of (2S)-2-[(4R)-3-methylidene-2-oxoheptan-4-yl]-2H-furan-5-one?
(2S)-2-[(4R)-3-methylidene-2-oxoheptan-4-yl]-2H-furan-5-one has a molecular weight of 208.26 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R)-3-methylidene-2-oxoheptan-4-yl]-2H-furan-5-one is sourced from PubChem (CID 121001197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).