ethyl (3aR,7aS)-3a-hydroxy-2,2-dimethyl-3,6,7,7a-tetrahydro-1H-indene-5-carboxylate

C14H22O3 — CID 135014774

IUPACethyl (3aR,7aS)-3a-hydroxy-2,2-dimethyl-3,6,7,7a-tetrahydro-1H-indene-5-carboxylate
SMILESCCOC(=O)C1=C[C@@]2(O)CC(C)(C)C[C@@H]2CC1
InChIInChI=1S/C14H22O3/c1-4-17-12(15)10-5-6-11-8-13(2,3)9-14(11,16)7-10/h7,11,16H,4-6,8-9H2,1-3H3/t11-,14+/m0/s1
InChIKeyUPZSVCLTMXJZME-SMDDNHRTSA-N
MW238.33 g/mol
LogP2.44
Rot. Bonds2

About ethyl (3aR,7aS)-3a-hydroxy-2,2-dimethyl-3,6,7,7a-tetrahydro-1H-indene-5-carboxylate

ethyl (3aR,7aS)-3a-hydroxy-2,2-dimethyl-3,6,7,7a-tetrahydro-1H-indene-5-carboxylate (PubChem CID 135014774) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl (3aR,7aS)-3a-hydroxy-2,2-dimethyl-3,6,7,7a-tetrahydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7aS)-3a-hydroxy-2,2-dimethyl-3,6,7,7a-tetrahydro-1H-indene-5-carboxylate
PubChem CID135014774
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl (3aR,7aS)-3a-hydroxy-2,2-dimethyl-3,6,7,7a-tetrahydro-1H-indene-5-carboxylate
SMILESCCOC(=O)C1=C[C@@]2(O)CC(C)(C)C[C@@H]2CC1
InChIInChI=1S/C14H22O3/c1-4-17-12(15)10-5-6-11-8-13(2,3)9-14(11,16)7-10/h7,11,16H,4-6,8-9H2,1-3H3/t11-,14+/m0/s1
InChIKeyUPZSVCLTMXJZME-SMDDNHRTSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (3aR,7aS)-3a-hydroxy-2,2-dimethyl-3,6,7,7a-tetrahydro-1H-indene-5-carboxylate with MolForge

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Related Compounds

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CID 45782833
(+)-(1R,6S,7S)-Tremul-2-Ene-12(11)-Lactone
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Cespitularin O
CID 16083141
(1'R,2S,3S,3'S,5R,7'R,8'E,11'R)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-8'-carboxylic acid
CID 155535887
Clavirolide A
CID 21671023
[(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate
CID 23428013
[(3R,3aR,6E,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate
CID 23428014
Baimuxiangic acid
CID 134707
2-(5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl)prop-2-enoic acid
CID 14414328
2-[(1aR,2S,4R,5S,6aS,6bR)-5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl]prop-2-enoic acid
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Kadcoccilactone R
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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,7aS)-3a-hydroxy-2,2-dimethyl-3,6,7,7a-tetrahydro-1H-indene-5-carboxylate?
The IUPAC name of ethyl (3aR,7aS)-3a-hydroxy-2,2-dimethyl-3,6,7,7a-tetrahydro-1H-indene-5-carboxylate (CID 135014774) is ethyl (3aR,7aS)-3a-hydroxy-2,2-dimethyl-3,6,7,7a-tetrahydro-1H-indene-5-carboxylate.
What is the SMILES notation for ethyl (3aR,7aS)-3a-hydroxy-2,2-dimethyl-3,6,7,7a-tetrahydro-1H-indene-5-carboxylate?
The canonical SMILES for ethyl (3aR,7aS)-3a-hydroxy-2,2-dimethyl-3,6,7,7a-tetrahydro-1H-indene-5-carboxylate is CCOC(=O)C1=C[C@@]2(O)CC(C)(C)C[C@@H]2CC1.
What is the InChIKey of ethyl (3aR,7aS)-3a-hydroxy-2,2-dimethyl-3,6,7,7a-tetrahydro-1H-indene-5-carboxylate?
The InChIKey is UPZSVCLTMXJZME-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-17-12(15)10-5-6-11-8-13(2,3)9-14(11,16)7-10/h7,11,16H,4-6,8-9H2,1-3H3/t11-,14+/m0/s1.
What are the key properties of ethyl (3aR,7aS)-3a-hydroxy-2,2-dimethyl-3,6,7,7a-tetrahydro-1H-indene-5-carboxylate?
ethyl (3aR,7aS)-3a-hydroxy-2,2-dimethyl-3,6,7,7a-tetrahydro-1H-indene-5-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7aS)-3a-hydroxy-2,2-dimethyl-3,6,7,7a-tetrahydro-1H-indene-5-carboxylate is sourced from PubChem (CID 135014774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).