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

C14H21ClO4 — CID 134861012

IUPACethyl (3aS,6S,7R,7aR)-7-acetyl-6-chloro-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
SMILESCCOC(=O)[C@]12CCC[C@@]1(O)[C@H](C(C)=O)[C@@H](Cl)CC2
InChIInChI=1S/C14H21ClO4/c1-3-19-12(17)13-6-4-7-14(13,18)11(9(2)16)10(15)5-8-13/h10-11,18H,3-8H2,1-2H3/t10-,11+,13+,14+/m0/s1
InChIKeyOTUKFBYSYROCTK-OIMNJJJWSA-N
MW288.77 g/mol
LogP2.06
Rot. Bonds3

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

ethyl (3aS,6S,7R,7aR)-7-acetyl-6-chloro-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate (PubChem CID 134861012) has the molecular formula C14H21ClO4 and a molecular weight of 288.77 g/mol. Its IUPAC name is ethyl (3aS,6S,7R,7aR)-7-acetyl-6-chloro-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6S,7R,7aR)-7-acetyl-6-chloro-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
PubChem CID134861012
Molecular FormulaC14H21ClO4
Molecular Weight288.77 g/mol
Exact Mass288.11
IUPAC Nameethyl (3aS,6S,7R,7aR)-7-acetyl-6-chloro-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
SMILESCCOC(=O)[C@]12CCC[C@@]1(O)[C@H](C(C)=O)[C@@H](Cl)CC2
InChIInChI=1S/C14H21ClO4/c1-3-19-12(17)13-6-4-7-14(13,18)11(9(2)16)10(15)5-8-13/h10-11,18H,3-8H2,1-2H3/t10-,11+,13+,14+/m0/s1
InChIKeyOTUKFBYSYROCTK-OIMNJJJWSA-N
XLogP2.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate
CID 11735992
ethyl (1S,3aR,7aS)-1-ethylsulfanylcarbonyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
CID 54757364
8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
CID 12859727
ethyl 1-carbonochloridoylcyclobutane-1-carboxylate
CID 19096810
ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate
CID 10900315
ethyl 1-(1-hydroxycyclopentyl)-3,3-dimethylcyclobutane-1-carboxylate
CID 165443747
ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
CID 10932723
diethyl 2-(2-chloropropan-2-yl)cyclopentane-1,1-dicarboxylate
CID 11044491
ethyl 8-methyltricyclo[3.2.1.03,8]octane-3-carboxylate
CID 143508275
trans-ethyl (1S,2R)-2-acetyloxy-1-hydroxycyclohexane-1-carboxylate
CID 167134264
ethyl (3aR,6S,6aR)-6a-ethynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
CID 10105534
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6S,7R,7aR)-7-acetyl-6-chloro-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
The IUPAC name of ethyl (3aS,6S,7R,7aR)-7-acetyl-6-chloro-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate (CID 134861012) is ethyl (3aS,6S,7R,7aR)-7-acetyl-6-chloro-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate.
What is the SMILES notation for ethyl (3aS,6S,7R,7aR)-7-acetyl-6-chloro-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
The canonical SMILES for ethyl (3aS,6S,7R,7aR)-7-acetyl-6-chloro-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate is CCOC(=O)[C@]12CCC[C@@]1(O)[C@H](C(C)=O)[C@@H](Cl)CC2.
What is the InChIKey of ethyl (3aS,6S,7R,7aR)-7-acetyl-6-chloro-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
The InChIKey is OTUKFBYSYROCTK-OIMNJJJWSA-N. The full InChI is InChI=1S/C14H21ClO4/c1-3-19-12(17)13-6-4-7-14(13,18)11(9(2)16)10(15)5-8-13/h10-11,18H,3-8H2,1-2H3/t10-,11+,13+,14+/m0/s1.
What are the key properties of ethyl (3aS,6S,7R,7aR)-7-acetyl-6-chloro-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
ethyl (3aS,6S,7R,7aR)-7-acetyl-6-chloro-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate has a molecular weight of 288.77 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6S,7R,7aR)-7-acetyl-6-chloro-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate is sourced from PubChem (CID 134861012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).