[(2S,6R)-2-[(4E)-3,3-dimethylhepta-4,6-dienyl]-3-methyl-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate

C21H32O4 — CID 15720525

IUPAC[(2S,6R)-2-[(4E)-3,3-dimethylhepta-4,6-dienyl]-3-methyl-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESC=C/C=C/C(C)(C)CC[C@@H]1O[C@H](COC(=O)C(C)(C)C)C(=O)C=C1C
InChIInChI=1S/C21H32O4/c1-8-9-11-21(6,7)12-10-17-15(2)13-16(22)18(25-17)14-24-19(23)20(3,4)5/h8-9,11,13,17-18H,1,10,12,14H2,2-7H3/b11-9+/t17-,18+/m0/s1
InChIKeyAKIBSILPLOGOSA-QWXXHLNBSA-N
MW348.48 g/mol
LogP4.41
Rot. Bonds7

About [(2S,6R)-2-[(4E)-3,3-dimethylhepta-4,6-dienyl]-3-methyl-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate

[(2S,6R)-2-[(4E)-3,3-dimethylhepta-4,6-dienyl]-3-methyl-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 15720525) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is [(2S,6R)-2-[(4E)-3,3-dimethylhepta-4,6-dienyl]-3-methyl-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,6R)-2-[(4E)-3,3-dimethylhepta-4,6-dienyl]-3-methyl-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID15720525
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name[(2S,6R)-2-[(4E)-3,3-dimethylhepta-4,6-dienyl]-3-methyl-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESC=C/C=C/C(C)(C)CC[C@@H]1O[C@H](COC(=O)C(C)(C)C)C(=O)C=C1C
InChIInChI=1S/C21H32O4/c1-8-9-11-21(6,7)12-10-17-15(2)13-16(22)18(25-17)14-24-19(23)20(3,4)5/h8-9,11,13,17-18H,1,10,12,14H2,2-7H3/b11-9+/t17-,18+/m0/s1
InChIKeyAKIBSILPLOGOSA-QWXXHLNBSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,6R)-2-[(4E)-3,3-dimethylhepta-4,6-dienyl]-3-methyl-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

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CID 23374455
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CID 23374466
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CID 59740437
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CID 74422118
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
CID 87708195
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CID 88793792
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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2-[(4E)-3,3-dimethylhepta-4,6-dienyl]-3-methyl-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,6R)-2-[(4E)-3,3-dimethylhepta-4,6-dienyl]-3-methyl-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (CID 15720525) is [(2S,6R)-2-[(4E)-3,3-dimethylhepta-4,6-dienyl]-3-methyl-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,6R)-2-[(4E)-3,3-dimethylhepta-4,6-dienyl]-3-methyl-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,6R)-2-[(4E)-3,3-dimethylhepta-4,6-dienyl]-3-methyl-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is C=C/C=C/C(C)(C)CC[C@@H]1O[C@H](COC(=O)C(C)(C)C)C(=O)C=C1C.
What is the InChIKey of [(2S,6R)-2-[(4E)-3,3-dimethylhepta-4,6-dienyl]-3-methyl-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is AKIBSILPLOGOSA-QWXXHLNBSA-N. The full InChI is InChI=1S/C21H32O4/c1-8-9-11-21(6,7)12-10-17-15(2)13-16(22)18(25-17)14-24-19(23)20(3,4)5/h8-9,11,13,17-18H,1,10,12,14H2,2-7H3/b11-9+/t17-,18+/m0/s1.
What are the key properties of [(2S,6R)-2-[(4E)-3,3-dimethylhepta-4,6-dienyl]-3-methyl-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
[(2S,6R)-2-[(4E)-3,3-dimethylhepta-4,6-dienyl]-3-methyl-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 348.48 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2-[(4E)-3,3-dimethylhepta-4,6-dienyl]-3-methyl-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 15720525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).