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

C18H28O6 — CID 134949247

IUPACethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoate
SMILESCCOC(=O)OC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)(O)OC=C21
InChIInChI=1S/C18H28O6/c1-5-22-17(20)24-16(19)12(3)14-7-6-11(2)13-8-9-18(4,21)23-10-15(13)14/h10-14,21H,5-9H2,1-4H3/t11-,12-,13+,14+,18?/m1/s1
InChIKeyOCADMPYIHCQKPP-MZCNEJIUSA-N
MW340.42 g/mol
LogP3.39
Rot. Bonds3

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

ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoate (PubChem CID 134949247) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoate.

Molecular Properties

Compound Nameethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoate
PubChem CID134949247
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Nameethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoate
SMILESCCOC(=O)OC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)(O)OC=C21
InChIInChI=1S/C18H28O6/c1-5-22-17(20)24-16(19)12(3)14-7-6-11(2)13-8-9-18(4,21)23-10-15(13)14/h10-14,21H,5-9H2,1-4H3/t11-,12-,13+,14+,18?/m1/s1
InChIKeyOCADMPYIHCQKPP-MZCNEJIUSA-N
XLogP3.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
CID 134949248
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
methyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
CID 13006546

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoate?
The IUPAC name of 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) is ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoate.
What is the SMILES notation for ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoate?
The canonical SMILES for ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoate is CCOC(=O)OC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)(O)OC=C21.
What is the InChIKey of ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoate?
The InChIKey is OCADMPYIHCQKPP-MZCNEJIUSA-N. The full InChI is InChI=1S/C18H28O6/c1-5-22-17(20)24-16(19)12(3)14-7-6-11(2)13-8-9-18(4,21)23-10-15(13)14/h10-14,21H,5-9H2,1-4H3/t11-,12-,13+,14+,18?/m1/s1.
What are the key properties of ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoate?
ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoate has a molecular weight of 340.42 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoate is sourced from PubChem (CID 134949247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).