8a-O-ethyl 2-O-methyl (4aR,8aS)-3-hydroxy-4,4a,5,6,7,8-hexahydro-1H-naphthalene-2,8a-dicarboxylate

C15H22O5 — CID 139064977

IUPAC8a-O-ethyl 2-O-methyl (4aR,8aS)-3-hydroxy-4,4a,5,6,7,8-hexahydro-1H-naphthalene-2,8a-dicarboxylate
SMILESCCOC(=O)[C@]12CCCC[C@@H]1CC(O)=C(C(=O)OC)C2
InChIInChI=1S/C15H22O5/c1-3-20-14(18)15-7-5-4-6-10(15)8-12(16)11(9-15)13(17)19-2/h10,16H,3-9H2,1-2H3/t10-,15+/m1/s1
InChIKeySSPQYDVKWRLQHJ-BMIGLBTASA-N
MW282.34 g/mol
LogP2.51
Rot. Bonds3

About 8a-O-ethyl 2-O-methyl (4aR,8aS)-3-hydroxy-4,4a,5,6,7,8-hexahydro-1H-naphthalene-2,8a-dicarboxylate

8a-O-ethyl 2-O-methyl (4aR,8aS)-3-hydroxy-4,4a,5,6,7,8-hexahydro-1H-naphthalene-2,8a-dicarboxylate (PubChem CID 139064977) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 8a-O-ethyl 2-O-methyl (4aR,8aS)-3-hydroxy-4,4a,5,6,7,8-hexahydro-1H-naphthalene-2,8a-dicarboxylate.

Molecular Properties

Compound Name8a-O-ethyl 2-O-methyl (4aR,8aS)-3-hydroxy-4,4a,5,6,7,8-hexahydro-1H-naphthalene-2,8a-dicarboxylate
PubChem CID139064977
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name8a-O-ethyl 2-O-methyl (4aR,8aS)-3-hydroxy-4,4a,5,6,7,8-hexahydro-1H-naphthalene-2,8a-dicarboxylate
SMILESCCOC(=O)[C@]12CCCC[C@@H]1CC(O)=C(C(=O)OC)C2
InChIInChI=1S/C15H22O5/c1-3-20-14(18)15-7-5-4-6-10(15)8-12(16)11(9-15)13(17)19-2/h10,16H,3-9H2,1-2H3/t10-,15+/m1/s1
InChIKeySSPQYDVKWRLQHJ-BMIGLBTASA-N
XLogP2.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8a-O-ethyl 2-O-methyl (4aR,8aS)-3-hydroxy-4,4a,5,6,7,8-hexahydro-1H-naphthalene-2,8a-dicarboxylate with MolForge

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Related Compounds

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CID 162818707
(5aS,6S,9aR)-6,9a-bis(hydroxymethyl)-6-methyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 172450601
(5aR,6R,9aS)-6,9a-dimethyl-1,4-dioxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-6-carboxylic acid
CID 172463545
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CID 172471336
[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]methyl acetate
CID 21672222
3-Ethoxycarbonyl-4,6-dimethyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid
CID 173355240
dimethyl (4S,4aS,8aS)-4-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate
CID 49845631
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Frequently Asked Questions

What is the IUPAC name of 8a-O-ethyl 2-O-methyl (4aR,8aS)-3-hydroxy-4,4a,5,6,7,8-hexahydro-1H-naphthalene-2,8a-dicarboxylate?
The IUPAC name of 8a-O-ethyl 2-O-methyl (4aR,8aS)-3-hydroxy-4,4a,5,6,7,8-hexahydro-1H-naphthalene-2,8a-dicarboxylate (CID 139064977) is 8a-O-ethyl 2-O-methyl (4aR,8aS)-3-hydroxy-4,4a,5,6,7,8-hexahydro-1H-naphthalene-2,8a-dicarboxylate.
What is the SMILES notation for 8a-O-ethyl 2-O-methyl (4aR,8aS)-3-hydroxy-4,4a,5,6,7,8-hexahydro-1H-naphthalene-2,8a-dicarboxylate?
The canonical SMILES for 8a-O-ethyl 2-O-methyl (4aR,8aS)-3-hydroxy-4,4a,5,6,7,8-hexahydro-1H-naphthalene-2,8a-dicarboxylate is CCOC(=O)[C@]12CCCC[C@@H]1CC(O)=C(C(=O)OC)C2.
What is the InChIKey of 8a-O-ethyl 2-O-methyl (4aR,8aS)-3-hydroxy-4,4a,5,6,7,8-hexahydro-1H-naphthalene-2,8a-dicarboxylate?
The InChIKey is SSPQYDVKWRLQHJ-BMIGLBTASA-N. The full InChI is InChI=1S/C15H22O5/c1-3-20-14(18)15-7-5-4-6-10(15)8-12(16)11(9-15)13(17)19-2/h10,16H,3-9H2,1-2H3/t10-,15+/m1/s1.
What are the key properties of 8a-O-ethyl 2-O-methyl (4aR,8aS)-3-hydroxy-4,4a,5,6,7,8-hexahydro-1H-naphthalene-2,8a-dicarboxylate?
8a-O-ethyl 2-O-methyl (4aR,8aS)-3-hydroxy-4,4a,5,6,7,8-hexahydro-1H-naphthalene-2,8a-dicarboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-O-ethyl 2-O-methyl (4aR,8aS)-3-hydroxy-4,4a,5,6,7,8-hexahydro-1H-naphthalene-2,8a-dicarboxylate is sourced from PubChem (CID 139064977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).