1-O-ethyl 6-O-methyl (1S,2S,6S,8S)-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate

C16H24O5 — CID 10447272

IUPAC1-O-ethyl 6-O-methyl (1S,2S,6S,8S)-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate
SMILESCCOC(=O)C1C2C(C=C[C@@H]1C)C[C@H](C(=O)OC)C[C@@H]2O
InChIInChI=1S/C16H24O5/c1-4-21-16(19)13-9(2)5-6-10-7-11(15(18)20-3)8-12(17)14(10)13/h5-6,9-14,17H,4,7-8H2,1-3H3/t9-,10?,11-,12-,13?,14?/m0/s1
InChIKeyPQWKMNUMPNERCA-LJJHSKGXSA-N
MW296.36 g/mol
LogP1.55
Rot. Bonds3

About 1-O-ethyl 6-O-methyl (1S,2S,6S,8S)-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate

1-O-ethyl 6-O-methyl (1S,2S,6S,8S)-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate (PubChem CID 10447272) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 1-O-ethyl 6-O-methyl (1S,2S,6S,8S)-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 6-O-methyl (1S,2S,6S,8S)-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate
PubChem CID10447272
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name1-O-ethyl 6-O-methyl (1S,2S,6S,8S)-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate
SMILESCCOC(=O)C1C2C(C=C[C@@H]1C)C[C@H](C(=O)OC)C[C@@H]2O
InChIInChI=1S/C16H24O5/c1-4-21-16(19)13-9(2)5-6-10-7-11(15(18)20-3)8-12(17)14(10)13/h5-6,9-14,17H,4,7-8H2,1-3H3/t9-,10?,11-,12-,13?,14?/m0/s1
InChIKeyPQWKMNUMPNERCA-LJJHSKGXSA-N
XLogP1.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 6-O-methyl (1S,2S,6S,8S)-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate with MolForge

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Related Compounds

ethyl (1R,2S,3S,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102174206
ethyl 1-[(1R,2S,4S)-2-hydroxy-4-methoxycarbonylcyclopentyl]piperidine-4-carboxylate
CID 95786112
5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 141321163
ethyl (1R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 46835766
ethyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86327414
ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 118520826
ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13396162
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11886809
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
ethyl (1R,2R,5R,6R)-6-hydroxy-5-(hydroxymethyl)-2-methylcyclohex-3-ene-1-carboxylate
CID 15040116
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-methyl (1S,2S,6S,8S)-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate?
The IUPAC name of 1-O-ethyl 6-O-methyl (1S,2S,6S,8S)-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate (CID 10447272) is 1-O-ethyl 6-O-methyl (1S,2S,6S,8S)-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 6-O-methyl (1S,2S,6S,8S)-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate?
The canonical SMILES for 1-O-ethyl 6-O-methyl (1S,2S,6S,8S)-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate is CCOC(=O)C1C2C(C=C[C@@H]1C)C[C@H](C(=O)OC)C[C@@H]2O.
What is the InChIKey of 1-O-ethyl 6-O-methyl (1S,2S,6S,8S)-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate?
The InChIKey is PQWKMNUMPNERCA-LJJHSKGXSA-N. The full InChI is InChI=1S/C16H24O5/c1-4-21-16(19)13-9(2)5-6-10-7-11(15(18)20-3)8-12(17)14(10)13/h5-6,9-14,17H,4,7-8H2,1-3H3/t9-,10?,11-,12-,13?,14?/m0/s1.
What are the key properties of 1-O-ethyl 6-O-methyl (1S,2S,6S,8S)-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate?
1-O-ethyl 6-O-methyl (1S,2S,6S,8S)-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate has a molecular weight of 296.36 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-methyl (1S,2S,6S,8S)-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate is sourced from PubChem (CID 10447272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).