(2S)-2-[(1R,4S)-4-[2-(2,2-dimethylpropanoyloxy)-1,3-dimethoxy-1,3-dioxopropan-2-yl]cyclohex-2-en-1-yl]propanoic acid

C19H28O8 — CID 10500224

IUPAC(2S)-2-[(1R,4S)-4-[2-(2,2-dimethylpropanoyloxy)-1,3-dimethoxy-1,3-dioxopropan-2-yl]cyclohex-2-en-1-yl]propanoic acid
SMILESCOC(=O)C(OC(=O)C(C)(C)C)(C(=O)OC)[C@@H]1C=C[C@H]([C@H](C)C(=O)O)CC1
InChIInChI=1S/C19H28O8/c1-11(14(20)21)12-7-9-13(10-8-12)19(16(23)25-5,17(24)26-6)27-15(22)18(2,3)4/h7,9,11-13H,8,10H2,1-6H3,(H,20,21)/t11-,12-,13+/m0/s1
InChIKeyPCVPXZBYQJLJEX-RWMBFGLXSA-N
MW384.43 g/mol
LogP1.96
Rot. Bonds6

About (2S)-2-[(1R,4S)-4-[2-(2,2-dimethylpropanoyloxy)-1,3-dimethoxy-1,3-dioxopropan-2-yl]cyclohex-2-en-1-yl]propanoic acid

(2S)-2-[(1R,4S)-4-[2-(2,2-dimethylpropanoyloxy)-1,3-dimethoxy-1,3-dioxopropan-2-yl]cyclohex-2-en-1-yl]propanoic acid (PubChem CID 10500224) has the molecular formula C19H28O8 and a molecular weight of 384.43 g/mol. Its IUPAC name is (2S)-2-[(1R,4S)-4-[2-(2,2-dimethylpropanoyloxy)-1,3-dimethoxy-1,3-dioxopropan-2-yl]cyclohex-2-en-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1R,4S)-4-[2-(2,2-dimethylpropanoyloxy)-1,3-dimethoxy-1,3-dioxopropan-2-yl]cyclohex-2-en-1-yl]propanoic acid
PubChem CID10500224
Molecular FormulaC19H28O8
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name(2S)-2-[(1R,4S)-4-[2-(2,2-dimethylpropanoyloxy)-1,3-dimethoxy-1,3-dioxopropan-2-yl]cyclohex-2-en-1-yl]propanoic acid
SMILESCOC(=O)C(OC(=O)C(C)(C)C)(C(=O)OC)[C@@H]1C=C[C@H]([C@H](C)C(=O)O)CC1
InChIInChI=1S/C19H28O8/c1-11(14(20)21)12-7-9-13(10-8-12)19(16(23)25-5,17(24)26-6)27-15(22)18(2,3)4/h7,9,11-13H,8,10H2,1-6H3,(H,20,21)/t11-,12-,13+/m0/s1
InChIKeyPCVPXZBYQJLJEX-RWMBFGLXSA-N
XLogP1.96
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(E)-6-hydroxy-4-methyl-5-oxodec-8-enyl]-5-methyl-1,4-dioxan-2-yl]acetic acid
CID 44357166
methyl 2-hydroxy-2-[(1S,4S)-1,5,5-trimethyl-6-oxo-4-prop-1-en-2-ylcyclohex-2-en-1-yl]butanoate
CID 155929435
dimethyl (3R)-5-methyl-3-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]-3H-furan-2,2-dicarboxylate
CID 15316027
diethyl (4R,6S)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,6-dimethylcyclohex-2-ene-1,1-dicarboxylate
CID 134971693
[2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoyl] 2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoate
CID 22599452
Diethyl 2-[1-(5,6-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-hydroxypropanedioate
CID 23392798
3,3-dihydroxy-2-methoxy-2-methyl-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoic acid
CID 53797764
3-Ethyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxirane-2-carboxylic acid
CID 57696084
2-Butanoyloxy-2-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]butanoic acid
CID 67424526
[2-Hydroxy-2-(hydroxymethyl)-3-pent-1-enylnonadecanoyl] 2-hydroxy-2-(hydroxymethyl)-3-pent-1-enylnonadecanoate
CID 73988232
2-[(Z)-hexadec-8-en-7-yl]oxirane-2-carboxylic acid
CID 88796194
2-[(Z)-tridec-5-en-7-yl]oxirane-2-carboxylic acid
CID 88796307

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,4S)-4-[2-(2,2-dimethylpropanoyloxy)-1,3-dimethoxy-1,3-dioxopropan-2-yl]cyclohex-2-en-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[(1R,4S)-4-[2-(2,2-dimethylpropanoyloxy)-1,3-dimethoxy-1,3-dioxopropan-2-yl]cyclohex-2-en-1-yl]propanoic acid (CID 10500224) is (2S)-2-[(1R,4S)-4-[2-(2,2-dimethylpropanoyloxy)-1,3-dimethoxy-1,3-dioxopropan-2-yl]cyclohex-2-en-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(1R,4S)-4-[2-(2,2-dimethylpropanoyloxy)-1,3-dimethoxy-1,3-dioxopropan-2-yl]cyclohex-2-en-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(1R,4S)-4-[2-(2,2-dimethylpropanoyloxy)-1,3-dimethoxy-1,3-dioxopropan-2-yl]cyclohex-2-en-1-yl]propanoic acid is COC(=O)C(OC(=O)C(C)(C)C)(C(=O)OC)[C@@H]1C=C[C@H]([C@H](C)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[(1R,4S)-4-[2-(2,2-dimethylpropanoyloxy)-1,3-dimethoxy-1,3-dioxopropan-2-yl]cyclohex-2-en-1-yl]propanoic acid?
The InChIKey is PCVPXZBYQJLJEX-RWMBFGLXSA-N. The full InChI is InChI=1S/C19H28O8/c1-11(14(20)21)12-7-9-13(10-8-12)19(16(23)25-5,17(24)26-6)27-15(22)18(2,3)4/h7,9,11-13H,8,10H2,1-6H3,(H,20,21)/t11-,12-,13+/m0/s1.
What are the key properties of (2S)-2-[(1R,4S)-4-[2-(2,2-dimethylpropanoyloxy)-1,3-dimethoxy-1,3-dioxopropan-2-yl]cyclohex-2-en-1-yl]propanoic acid?
(2S)-2-[(1R,4S)-4-[2-(2,2-dimethylpropanoyloxy)-1,3-dimethoxy-1,3-dioxopropan-2-yl]cyclohex-2-en-1-yl]propanoic acid has a molecular weight of 384.43 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,4S)-4-[2-(2,2-dimethylpropanoyloxy)-1,3-dimethoxy-1,3-dioxopropan-2-yl]cyclohex-2-en-1-yl]propanoic acid is sourced from PubChem (CID 10500224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).