ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoate

C18H27O5+ — CID 134949246

IUPACethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoate
SMILESCCOC(=O)OC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=[O+]C=C21
InChIInChI=1S/C18H27O5/c1-5-21-18(20)23-17(19)13(4)15-8-6-11(2)14-9-7-12(3)22-10-16(14)15/h10-11,13-15H,5-9H2,1-4H3/q+1/t11-,13-,14+,15+/m1/s1
InChIKeyYXVKOWTVJKHLHT-RZFFKMDDSA-N
MW323.41 g/mol
LogP3.79
Rot. Bonds3

About ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoate

ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoate (PubChem CID 134949246) has the molecular formula C18H27O5+ and a molecular weight of 323.41 g/mol. Its IUPAC name is ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoate.

Molecular Properties

Compound Nameethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoate
PubChem CID134949246
Molecular FormulaC18H27O5+
Molecular Weight323.41 g/mol
Exact Mass323.19
IUPAC Nameethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoate
SMILESCCOC(=O)OC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=[O+]C=C21
InChIInChI=1S/C18H27O5/c1-5-21-18(20)23-17(19)13(4)15-8-6-11(2)14-9-7-12(3)22-10-16(14)15/h10-11,13-15H,5-9H2,1-4H3/q+1/t11-,13-,14+,15+/m1/s1
InChIKeyYXVKOWTVJKHLHT-RZFFKMDDSA-N
XLogP3.79
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,4aS,7R,8S)-4,7-dimethyl-8-(3-oxobutyl)-4,4a,5,6,7,8-hexahydroisochromen-3-one
CID 21631199
ethoxycarbonyl (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate
CID 58193967
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
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
ethoxycarbonyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
CID 134949248
ethyl 2-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate
CID 134961644
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

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoate?
The IUPAC name of 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) is ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoate.
What is the SMILES notation for ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoate?
The canonical SMILES for ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoate is CCOC(=O)OC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=[O+]C=C21.
What is the InChIKey of ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoate?
The InChIKey is YXVKOWTVJKHLHT-RZFFKMDDSA-N. The full InChI is InChI=1S/C18H27O5/c1-5-21-18(20)23-17(19)13(4)15-8-6-11(2)14-9-7-12(3)22-10-16(14)15/h10-11,13-15H,5-9H2,1-4H3/q+1/t11-,13-,14+,15+/m1/s1.
What are the key properties of ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoate?
ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoate has a molecular weight of 323.41 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoate is sourced from PubChem (CID 134949246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).