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

C14H20O4 — CID 139184042

IUPACethyl (3aS,7aR)-1-acetyl-7a-hydroxy-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate
SMILESCCOC(=O)[C@@]12CC=C(C(C)=O)[C@]1(O)CCCC2
InChIInChI=1S/C14H20O4/c1-3-18-12(16)13-7-4-5-8-14(13,17)11(6-9-13)10(2)15/h6,17H,3-5,7-9H2,1-2H3/t13-,14-/m1/s1
InChIKeyRJALWRQENFYUSQ-ZIAGYGMSSA-N
MW252.31 g/mol
LogP1.76
Rot. Bonds3

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

ethyl (3aS,7aR)-1-acetyl-7a-hydroxy-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate (PubChem CID 139184042) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl (3aS,7aR)-1-acetyl-7a-hydroxy-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,7aR)-1-acetyl-7a-hydroxy-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate
PubChem CID139184042
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl (3aS,7aR)-1-acetyl-7a-hydroxy-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate
SMILESCCOC(=O)[C@@]12CC=C(C(C)=O)[C@]1(O)CCCC2
InChIInChI=1S/C14H20O4/c1-3-18-12(16)13-7-4-5-8-14(13,17)11(6-9-13)10(2)15/h6,17H,3-5,7-9H2,1-2H3/t13-,14-/m1/s1
InChIKeyRJALWRQENFYUSQ-ZIAGYGMSSA-N
XLogP1.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate
CID 101350692
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CID 10900315
8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
CID 12859727
ethyl 1-(1-hydroxycyclopentyl)-3,3-dimethylcyclobutane-1-carboxylate
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trans-ethyl (1S,2S)-1-(dimethylamino)-2-ethyl-2-hydroxycyclohexane-1-carboxylate
CID 163065190
diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate
CID 13423304
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
CID 10932723
ethyl 1-(propylamino)cycloheptane-1-carboxylate
CID 60796518
diethyl 4,8-dihydroxy-3,9-dimethyl-2,10-dioxatetracyclo[6.5.2.04,14.011,15]pentadeca-1(14),11(15),12-triene-3,9-dicarboxylate
CID 14687004
ethyl 6-acetyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
CID 46845924
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,7aR)-1-acetyl-7a-hydroxy-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate?
The IUPAC name of ethyl (3aS,7aR)-1-acetyl-7a-hydroxy-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate (CID 139184042) is ethyl (3aS,7aR)-1-acetyl-7a-hydroxy-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate.
What is the SMILES notation for ethyl (3aS,7aR)-1-acetyl-7a-hydroxy-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate?
The canonical SMILES for ethyl (3aS,7aR)-1-acetyl-7a-hydroxy-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate is CCOC(=O)[C@@]12CC=C(C(C)=O)[C@]1(O)CCCC2.
What is the InChIKey of ethyl (3aS,7aR)-1-acetyl-7a-hydroxy-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate?
The InChIKey is RJALWRQENFYUSQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-18-12(16)13-7-4-5-8-14(13,17)11(6-9-13)10(2)15/h6,17H,3-5,7-9H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of ethyl (3aS,7aR)-1-acetyl-7a-hydroxy-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate?
ethyl (3aS,7aR)-1-acetyl-7a-hydroxy-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,7aR)-1-acetyl-7a-hydroxy-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate is sourced from PubChem (CID 139184042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).