ethyl (1S,2R)-1,6-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C13H16O4 — CID 18391522

IUPACethyl (1S,2R)-1,6-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCc2cc(O)ccc2[C@H]1O
InChIInChI=1S/C13H16O4/c1-2-17-13(16)11-5-3-8-7-9(14)4-6-10(8)12(11)15/h4,6-7,11-12,14-15H,2-3,5H2,1H3/t11-,12-/m1/s1
InChIKeyMQEOXMKABVZMJV-VXGBXAGGSA-N
MW236.27 g/mol
LogP1.55
Rot. Bonds2

About ethyl (1S,2R)-1,6-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

ethyl (1S,2R)-1,6-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 18391522) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl (1S,2R)-1,6-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R)-1,6-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID18391522
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl (1S,2R)-1,6-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCc2cc(O)ccc2[C@H]1O
InChIInChI=1S/C13H16O4/c1-2-17-13(16)11-5-3-8-7-9(14)4-6-10(8)12(11)15/h4,6-7,11-12,14-15H,2-3,5H2,1H3/t11-,12-/m1/s1
InChIKeyMQEOXMKABVZMJV-VXGBXAGGSA-N
XLogP1.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1R,2R)-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 10987788
ethyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 10242614
ethyl (1R,2R)-1-hydroxy-2,3-dihydro-1H-indene-2-carboxylate
CID 102322788
2-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-N,N-dimethylacetamide
CID 107684947
2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 124566758
ethyl 2-[(11R,17S)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-11-yl]acetate
CID 10315485
[(6R)-6-ethoxy-7,7,7-trifluoroheptyl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 162230569
methyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate
CID 59590848
ethyl cyclopropanecarboxylate;3-methylphenol
CID 144863890
ethyl 5-(diethylamino)-2,3-dihydro-1H-indene-1-carboxylate
CID 163529307
methyl 2-(5-hydroxy-2,3-dihydro-1H-inden-1-yl)propanoate
CID 23529442
5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate
CID 161190544

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R)-1,6-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of ethyl (1S,2R)-1,6-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 18391522) is ethyl (1S,2R)-1,6-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2R)-1,6-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl (1S,2R)-1,6-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate is CCOC(=O)[C@@H]1CCc2cc(O)ccc2[C@H]1O.
What is the InChIKey of ethyl (1S,2R)-1,6-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is MQEOXMKABVZMJV-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-17-13(16)11-5-3-8-7-9(14)4-6-10(8)12(11)15/h4,6-7,11-12,14-15H,2-3,5H2,1H3/t11-,12-/m1/s1.
What are the key properties of ethyl (1S,2R)-1,6-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
ethyl (1S,2R)-1,6-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R)-1,6-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 18391522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).