(E,2R,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R)-3-methyl-6-oxooxan-2-yl]hept-5-enal

C16H26O4 — CID 24813663

IUPAC(E,2R,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R)-3-methyl-6-oxooxan-2-yl]hept-5-enal
SMILESCO[C@@H]([C@@H](C)C=O)[C@@H](C)/C=C(\C)[C@H]1OC(=O)CC[C@H]1C
InChIInChI=1S/C16H26O4/c1-10-6-7-14(18)20-16(10)12(3)8-11(2)15(19-5)13(4)9-17/h8-11,13,15-16H,6-7H2,1-5H3/b12-8+/t10-,11+,13+,15-,16+/m1/s1
InChIKeyWJNXTUVQEAGJIB-BUMVSRFOSA-N
MW282.38 g/mol
LogP2.76
Rot. Bonds6

About (E,2R,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R)-3-methyl-6-oxooxan-2-yl]hept-5-enal

(E,2R,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R)-3-methyl-6-oxooxan-2-yl]hept-5-enal (PubChem CID 24813663) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (E,2R,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R)-3-methyl-6-oxooxan-2-yl]hept-5-enal.

Molecular Properties

Compound Name(E,2R,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R)-3-methyl-6-oxooxan-2-yl]hept-5-enal
PubChem CID24813663
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(E,2R,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R)-3-methyl-6-oxooxan-2-yl]hept-5-enal
SMILESCO[C@@H]([C@@H](C)C=O)[C@@H](C)/C=C(\C)[C@H]1OC(=O)CC[C@H]1C
InChIInChI=1S/C16H26O4/c1-10-6-7-14(18)20-16(10)12(3)8-11(2)15(19-5)13(4)9-17/h8-11,13,15-16H,6-7H2,1-5H3/b12-8+/t10-,11+,13+,15-,16+/m1/s1
InChIKeyWJNXTUVQEAGJIB-BUMVSRFOSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,2R,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R)-3-methyl-6-oxooxan-2-yl]hept-5-enal with MolForge

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Launch Full Analysis

Related Compounds

(5S,6R)-6-but-2-en-2-yl-3,3,5-trimethyloxane-2,4-dione
CID 163005387
Helicascolide C
CID 71467176
Penicoffeazine A
CID 146682499
(5S,6S)-5-methyl-6-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxane-2,4-dione
CID 146682554
(3S,5R,6R)-3,5-dimethyl-6-[(E,6R)-6-methyl-7-oxooct-2-en-2-yl]oxan-2-one
CID 162899911
(5R,6S)-6-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-5-methyloxan-2-one
CID 24813662
methyl (3R,6R)-3-[4-(2,2-dimethylpropanoyloxy)-6-oxohex-1-en-2-yl]-6-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate
CID 71697802
5-Isopropenyl-2-methylcyclohex-2-en-1-yl octanoate
CID 75587712
(3R,5R,6S)-3,5-dimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]oxane-2,4-dione
CID 101456226
(Z,2S,3R)-3-acetyl-2-[(E)-2-(6-oxooxan-2-yl)ethenyl]undec-5-enal
CID 122407397
5-Isopropenyl-2-methylcyclohex-2-en-1-yl heptanoate
CID 129887385
(E,4S)-4-methoxy-3-methyl-5-[(2S,5R)-5-methyl-6-oxooxan-2-yl]pent-2-enal
CID 134897834

Frequently Asked Questions

What is the IUPAC name of (E,2R,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R)-3-methyl-6-oxooxan-2-yl]hept-5-enal?
The IUPAC name of (E,2R,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R)-3-methyl-6-oxooxan-2-yl]hept-5-enal (CID 24813663) is (E,2R,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R)-3-methyl-6-oxooxan-2-yl]hept-5-enal.
What is the SMILES notation for (E,2R,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R)-3-methyl-6-oxooxan-2-yl]hept-5-enal?
The canonical SMILES for (E,2R,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R)-3-methyl-6-oxooxan-2-yl]hept-5-enal is CO[C@@H]([C@@H](C)C=O)[C@@H](C)/C=C(\C)[C@H]1OC(=O)CC[C@H]1C.
What is the InChIKey of (E,2R,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R)-3-methyl-6-oxooxan-2-yl]hept-5-enal?
The InChIKey is WJNXTUVQEAGJIB-BUMVSRFOSA-N. The full InChI is InChI=1S/C16H26O4/c1-10-6-7-14(18)20-16(10)12(3)8-11(2)15(19-5)13(4)9-17/h8-11,13,15-16H,6-7H2,1-5H3/b12-8+/t10-,11+,13+,15-,16+/m1/s1.
What are the key properties of (E,2R,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R)-3-methyl-6-oxooxan-2-yl]hept-5-enal?
(E,2R,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R)-3-methyl-6-oxooxan-2-yl]hept-5-enal has a molecular weight of 282.38 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R)-3-methyl-6-oxooxan-2-yl]hept-5-enal is sourced from PubChem (CID 24813663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).