(3R,5R,6S)-3,5-dimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]oxane-2,4-dione

C13H18O3 — CID 101456226

IUPAC(3R,5R,6S)-3,5-dimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]oxane-2,4-dione
SMILESC=C(C)/C=C(\C)[C@H]1OC(=O)[C@H](C)C(=O)[C@@H]1C
InChIInChI=1S/C13H18O3/c1-7(2)6-8(3)12-9(4)11(14)10(5)13(15)16-12/h6,9-10,12H,1H2,2-5H3/b8-6+/t9-,10+,12+/m0/s1
InChIKeyVVEDUKHBUSEKEK-VHWSJSKASA-N
MW222.28 g/mol
LogP2.28
Rot. Bonds2

About (3R,5R,6S)-3,5-dimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]oxane-2,4-dione

(3R,5R,6S)-3,5-dimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]oxane-2,4-dione (PubChem CID 101456226) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3R,5R,6S)-3,5-dimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]oxane-2,4-dione.

Molecular Properties

Compound Name(3R,5R,6S)-3,5-dimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]oxane-2,4-dione
PubChem CID101456226
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3R,5R,6S)-3,5-dimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]oxane-2,4-dione
SMILESC=C(C)/C=C(\C)[C@H]1OC(=O)[C@H](C)C(=O)[C@@H]1C
InChIInChI=1S/C13H18O3/c1-7(2)6-8(3)12-9(4)11(14)10(5)13(15)16-12/h6,9-10,12H,1H2,2-5H3/b8-6+/t9-,10+,12+/m0/s1
InChIKeyVVEDUKHBUSEKEK-VHWSJSKASA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-3,5-dimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]oxane-2,4-dione?
The IUPAC name of (3R,5R,6S)-3,5-dimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]oxane-2,4-dione (CID 101456226) is (3R,5R,6S)-3,5-dimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]oxane-2,4-dione.
What is the SMILES notation for (3R,5R,6S)-3,5-dimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]oxane-2,4-dione?
The canonical SMILES for (3R,5R,6S)-3,5-dimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]oxane-2,4-dione is C=C(C)/C=C(\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-[(2E)-4-methylpenta-2,4-dien-2-yl]oxane-2,4-dione?
The InChIKey is VVEDUKHBUSEKEK-VHWSJSKASA-N. The full InChI is InChI=1S/C13H18O3/c1-7(2)6-8(3)12-9(4)11(14)10(5)13(15)16-12/h6,9-10,12H,1H2,2-5H3/b8-6+/t9-,10+,12+/m0/s1.
What are the key properties of (3R,5R,6S)-3,5-dimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]oxane-2,4-dione?
(3R,5R,6S)-3,5-dimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]oxane-2,4-dione has a molecular weight of 222.28 g/mol, XLogP of 2.28, 2 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-[(2E)-4-methylpenta-2,4-dien-2-yl]oxane-2,4-dione is sourced from PubChem (CID 101456226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).