ethoxycarbonyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate

C18H28O6 — CID 134949248

IUPACethoxycarbonyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
SMILESCCOC(=O)OC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@H](CCC(C)=O)/C1=C\O
InChIInChI=1S/C18H28O6/c1-5-23-18(22)24-17(21)13(4)15-8-6-11(2)14(16(15)10-19)9-7-12(3)20/h10-11,13-15,19H,5-9H2,1-4H3/b16-10+/t11-,13-,14+,15+/m1/s1
InChIKeyMVFAOCKVGAANLD-TWBQYWSTSA-N
MW340.42 g/mol
LogP3.80
Rot. Bonds6

About ethoxycarbonyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate

ethoxycarbonyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate (PubChem CID 134949248) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is ethoxycarbonyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate.

Molecular Properties

Compound Nameethoxycarbonyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
PubChem CID134949248
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Nameethoxycarbonyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
SMILESCCOC(=O)OC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@H](CCC(C)=O)/C1=C\O
InChIInChI=1S/C18H28O6/c1-5-23-18(22)24-17(21)13(4)15-8-6-11(2)14(16(15)10-19)9-7-12(3)20/h10-11,13-15,19H,5-9H2,1-4H3/b16-10+/t11-,13-,14+,15+/m1/s1
InChIKeyMVFAOCKVGAANLD-TWBQYWSTSA-N
XLogP3.80
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[(1S,2E,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
CID 11380927
(2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid
CID 21631194
methyl 2-[(1S,2E,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
CID 134882194
methyl 2-[(1R,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate
CID 134882666
ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoate
CID 134949246
ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoate
CID 134949247
methyl (2R)-2-[(1S,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
CID 135024091
(2R)-2-[(1S,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid
CID 135024224
methyl (2R)-2-[(1S,2Z,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
CID 135024229
(2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoic acid
CID 146163623
(2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoic acid
CID 146163624
(2R)-2-[(1S,2Z,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid
CID 146169021

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate?
The IUPAC name of ethoxycarbonyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate (CID 134949248) is ethoxycarbonyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate.
What is the SMILES notation for ethoxycarbonyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate?
The canonical SMILES for ethoxycarbonyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate is CCOC(=O)OC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@H](CCC(C)=O)/C1=C\O.
What is the InChIKey of ethoxycarbonyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate?
The InChIKey is MVFAOCKVGAANLD-TWBQYWSTSA-N. The full InChI is InChI=1S/C18H28O6/c1-5-23-18(22)24-17(21)13(4)15-8-6-11(2)14(16(15)10-19)9-7-12(3)20/h10-11,13-15,19H,5-9H2,1-4H3/b16-10+/t11-,13-,14+,15+/m1/s1.
What are the key properties of ethoxycarbonyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate?
ethoxycarbonyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate has a molecular weight of 340.42 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate is sourced from PubChem (CID 134949248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).