ethyl (1S,3aR,7aS)-1-ethylsulfanylcarbonyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate

C15H24O4S — CID 54757364

IUPACethyl (1S,3aR,7aS)-1-ethylsulfanylcarbonyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCCC[C@]1(O)[C@@H](C(=O)SCC)CC2
InChIInChI=1S/C15H24O4S/c1-3-19-13(17)14-8-5-6-9-15(14,18)11(7-10-14)12(16)20-4-2/h11,18H,3-10H2,1-2H3/t11-,14+,15+/m1/s1
InChIKeyPQXNEWKQWKHHHF-UGFHNGPFSA-N
MW300.42 g/mol
LogP2.53
Rot. Bonds4

About ethyl (1S,3aR,7aS)-1-ethylsulfanylcarbonyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate

ethyl (1S,3aR,7aS)-1-ethylsulfanylcarbonyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate (PubChem CID 54757364) has the molecular formula C15H24O4S and a molecular weight of 300.42 g/mol. Its IUPAC name is ethyl (1S,3aR,7aS)-1-ethylsulfanylcarbonyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aR,7aS)-1-ethylsulfanylcarbonyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
PubChem CID54757364
Molecular FormulaC15H24O4S
Molecular Weight300.42 g/mol
Exact Mass300.14
IUPAC Nameethyl (1S,3aR,7aS)-1-ethylsulfanylcarbonyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCCC[C@]1(O)[C@@H](C(=O)SCC)CC2
InChIInChI=1S/C15H24O4S/c1-3-19-13(17)14-8-5-6-9-15(14,18)11(7-10-14)12(16)20-4-2/h11,18H,3-10H2,1-2H3/t11-,14+,15+/m1/s1
InChIKeyPQXNEWKQWKHHHF-UGFHNGPFSA-N
XLogP2.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 134861012
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ethyl 1-fluoro-2-hydroxycyclohexane-1-carboxylate
CID 19783078
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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3aR,7aS)-1-ethylsulfanylcarbonyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
The IUPAC name of ethyl (1S,3aR,7aS)-1-ethylsulfanylcarbonyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate (CID 54757364) is ethyl (1S,3aR,7aS)-1-ethylsulfanylcarbonyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate.
What is the SMILES notation for ethyl (1S,3aR,7aS)-1-ethylsulfanylcarbonyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
The canonical SMILES for ethyl (1S,3aR,7aS)-1-ethylsulfanylcarbonyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate is CCOC(=O)[C@@]12CCCC[C@]1(O)[C@@H](C(=O)SCC)CC2.
What is the InChIKey of ethyl (1S,3aR,7aS)-1-ethylsulfanylcarbonyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
The InChIKey is PQXNEWKQWKHHHF-UGFHNGPFSA-N. The full InChI is InChI=1S/C15H24O4S/c1-3-19-13(17)14-8-5-6-9-15(14,18)11(7-10-14)12(16)20-4-2/h11,18H,3-10H2,1-2H3/t11-,14+,15+/m1/s1.
What are the key properties of ethyl (1S,3aR,7aS)-1-ethylsulfanylcarbonyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
ethyl (1S,3aR,7aS)-1-ethylsulfanylcarbonyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate has a molecular weight of 300.42 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aR,7aS)-1-ethylsulfanylcarbonyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate is sourced from PubChem (CID 54757364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).