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

C14H22O4 — CID 101153666

IUPACethyl (1S,3aR,7aS)-1-acetyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCCC[C@]1(O)[C@@H](C(C)=O)CC2
InChIInChI=1S/C14H22O4/c1-3-18-12(16)13-7-4-5-8-14(13,17)11(6-9-13)10(2)15/h11,17H,3-9H2,1-2H3/t11-,13+,14+/m1/s1
InChIKeyLAPAEODOKHMXTP-XBFCOCLRSA-N
MW254.33 g/mol
LogP1.84
Rot. Bonds3

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

ethyl (1S,3aR,7aS)-1-acetyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate (PubChem CID 101153666) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl (1S,3aR,7aS)-1-acetyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aR,7aS)-1-acetyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
PubChem CID101153666
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl (1S,3aR,7aS)-1-acetyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCCC[C@]1(O)[C@@H](C(C)=O)CC2
InChIInChI=1S/C14H22O4/c1-3-18-12(16)13-7-4-5-8-14(13,17)11(6-9-13)10(2)15/h11,17H,3-9H2,1-2H3/t11-,13+,14+/m1/s1
InChIKeyLAPAEODOKHMXTP-XBFCOCLRSA-N
XLogP1.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3aR,7aS)-1-acetyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
The IUPAC name of ethyl (1S,3aR,7aS)-1-acetyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate (CID 101153666) is ethyl (1S,3aR,7aS)-1-acetyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate.
What is the SMILES notation for ethyl (1S,3aR,7aS)-1-acetyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
The canonical SMILES for ethyl (1S,3aR,7aS)-1-acetyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate is CCOC(=O)[C@@]12CCCC[C@]1(O)[C@@H](C(C)=O)CC2.
What is the InChIKey of ethyl (1S,3aR,7aS)-1-acetyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
The InChIKey is LAPAEODOKHMXTP-XBFCOCLRSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-18-12(16)13-7-4-5-8-14(13,17)11(6-9-13)10(2)15/h11,17H,3-9H2,1-2H3/t11-,13+,14+/m1/s1.
What are the key properties of ethyl (1S,3aR,7aS)-1-acetyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
ethyl (1S,3aR,7aS)-1-acetyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aR,7aS)-1-acetyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate is sourced from PubChem (CID 101153666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).