(3R,5R,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione

C12H18O3 — CID 59891851

IUPAC(3R,5R,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione
SMILESC=CC[C@H](C)[C@@H]1OC(=O)[C@H](C)C(=O)[C@@H]1C
InChIInChI=1S/C12H18O3/c1-5-6-7(2)11-8(3)10(13)9(4)12(14)15-11/h5,7-9,11H,1,6H2,2-4H3/t7-,8-,9+,11-/m0/s1
InChIKeyHZLRBYYRTRNAKE-CKEKPRIKSA-N
MW210.27 g/mol
LogP1.97
Rot. Bonds3

About (3R,5R,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione

(3R,5R,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione (PubChem CID 59891851) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3R,5R,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione.

Molecular Properties

Compound Name(3R,5R,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione
PubChem CID59891851
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3R,5R,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione
SMILESC=CC[C@H](C)[C@@H]1OC(=O)[C@H](C)C(=O)[C@@H]1C
InChIInChI=1S/C12H18O3/c1-5-6-7(2)11-8(3)10(13)9(4)12(14)15-11/h5,7-9,11H,1,6H2,2-4H3/t7-,8-,9+,11-/m0/s1
InChIKeyHZLRBYYRTRNAKE-CKEKPRIKSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.97
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'}

Analyze (3R,5R,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
3-Dodec-10-enoyl-4,6-dimethyloxan-2-one
CID 73407842
(3S,4S,6S)-3-[(E)-dodec-10-enoyl]-4,6-dimethyloxan-2-one
CID 17752138
Ethyl (R)-1-Allyl-2-oxocyclohexanecarboxylate
CID 11106631
(3S,4S)-3-non-8-enyl-4-propyl-oxetan-2-one
CID 86576803
Ethyl alpha-acetyl-2-cyclohexene-1-acetate
CID 11009195
Ethyl 1-(but-3-en-1-yl)-2-oxocyclohexane-1-carboxylate
CID 13676928
2-Ethoxycarbonyl-9-cycloheptadecenone
CID 22820554
(2S,3R,6R)-2-hex-5-enyl-3,6-dimethyloxan-4-one
CID 9794332
Ethyl 2-acetyl-3-ethenyldecanoate
CID 10912538
ethyl (1S)-1-allyl-2-oxo-cyclohexanecarboxylate
CID 11074660
3-Allyl-6-butyltetrahydro-pyrane-2,4-dione
CID 11344852

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione?
The IUPAC name of (3R,5R,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione (CID 59891851) is (3R,5R,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione.
What is the SMILES notation for (3R,5R,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione?
The canonical SMILES for (3R,5R,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione is C=CC[C@H](C)[C@@H]1OC(=O)[C@H](C)C(=O)[C@@H]1C.
What is the InChIKey of (3R,5R,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione?
The InChIKey is HZLRBYYRTRNAKE-CKEKPRIKSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-6-7(2)11-8(3)10(13)9(4)12(14)15-11/h5,7-9,11H,1,6H2,2-4H3/t7-,8-,9+,11-/m0/s1.
What are the key properties of (3R,5R,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione?
(3R,5R,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione has a molecular weight of 210.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione is sourced from PubChem (CID 59891851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).