ethyl (1S,2S,4aR,6S,8aS)-2,6-dimethyl-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carboxylate

C15H22O3 — CID 10514839

IUPACethyl (1S,2S,4aR,6S,8aS)-2,6-dimethyl-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)C[C@@H](C)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C15H22O3/c1-4-18-15(17)13-10(3)5-6-11-7-9(2)8-12(16)14(11)13/h5-6,9-11,13-14H,4,7-8H2,1-3H3/t9-,10-,11-,13-,14+/m0/s1
InChIKeyFEZAZKFXEJJSLH-NARNDRFESA-N
MW250.34 g/mol
LogP2.60
Rot. Bonds2

About ethyl (1S,2S,4aR,6S,8aS)-2,6-dimethyl-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carboxylate

ethyl (1S,2S,4aR,6S,8aS)-2,6-dimethyl-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carboxylate (PubChem CID 10514839) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl (1S,2S,4aR,6S,8aS)-2,6-dimethyl-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4aR,6S,8aS)-2,6-dimethyl-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carboxylate
PubChem CID10514839
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl (1S,2S,4aR,6S,8aS)-2,6-dimethyl-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)C[C@@H](C)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C15H22O3/c1-4-18-15(17)13-10(3)5-6-11-7-9(2)8-12(16)14(11)13/h5-6,9-11,13-14H,4,7-8H2,1-3H3/t9-,10-,11-,13-,14+/m0/s1
InChIKeyFEZAZKFXEJJSLH-NARNDRFESA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4aR,6S,8aS)-2,6-dimethyl-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carboxylate?
The IUPAC name of ethyl (1S,2S,4aR,6S,8aS)-2,6-dimethyl-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carboxylate (CID 10514839) is ethyl (1S,2S,4aR,6S,8aS)-2,6-dimethyl-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4aR,6S,8aS)-2,6-dimethyl-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,4aR,6S,8aS)-2,6-dimethyl-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)C[C@@H](C)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (1S,2S,4aR,6S,8aS)-2,6-dimethyl-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carboxylate?
The InChIKey is FEZAZKFXEJJSLH-NARNDRFESA-N. The full InChI is InChI=1S/C15H22O3/c1-4-18-15(17)13-10(3)5-6-11-7-9(2)8-12(16)14(11)13/h5-6,9-11,13-14H,4,7-8H2,1-3H3/t9-,10-,11-,13-,14+/m0/s1.
What are the key properties of ethyl (1S,2S,4aR,6S,8aS)-2,6-dimethyl-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carboxylate?
ethyl (1S,2S,4aR,6S,8aS)-2,6-dimethyl-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4aR,6S,8aS)-2,6-dimethyl-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 10514839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).