methyl (1S,2S,3S,8aS)-2-hydroxy-3-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

C13H20O3 — CID 139095690

IUPACmethyl (1S,2S,3S,8aS)-2-hydroxy-3-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](O)[C@@H](C)C=C2CCCC[C@H]21
InChIInChI=1S/C13H20O3/c1-8-7-9-5-3-4-6-10(9)11(12(8)14)13(15)16-2/h7-8,10-12,14H,3-6H2,1-2H3/t8-,10+,11-,12-/m0/s1
InChIKeySGEAPZXXEYPFLQ-IELRGYKMSA-N
MW224.30 g/mol
LogP1.90
Rot. Bonds1

About methyl (1S,2S,3S,8aS)-2-hydroxy-3-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

methyl (1S,2S,3S,8aS)-2-hydroxy-3-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 139095690) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (1S,2S,3S,8aS)-2-hydroxy-3-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,8aS)-2-hydroxy-3-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID139095690
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (1S,2S,3S,8aS)-2-hydroxy-3-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](O)[C@@H](C)C=C2CCCC[C@H]21
InChIInChI=1S/C13H20O3/c1-8-7-9-5-3-4-6-10(9)11(12(8)14)13(15)16-2/h7-8,10-12,14H,3-6H2,1-2H3/t8-,10+,11-,12-/m0/s1
InChIKeySGEAPZXXEYPFLQ-IELRGYKMSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Compactin diol lactone
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(3R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxy-5-oxoheptanoic acid
CID 13891293
3-Hydroxy-7-[6-hydroxy-2-methyl-8-(2-methyl-butyryloxy)-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl]-5-oxo-heptanoic acid
CID 44303231
[(1S,3R,7S,8S,8aR)-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] acetate
CID 44461289
Pentanoic acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester
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4-Hydroxy-6-[2-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)ethyl]oxan-2-one
CID 45359535
3-Hydroxy-4,15-dinor-1(5)-xanthen-12,8-olide
CID 10846778
Compactin sodium
CID 44368473
1-Cyclohexene-1-acetic acid, 4-cyclohexyl-alpha-methyl-
CID 206757
(1S,7S,8S,8AR)-1,2,3,7,8,8A-Hexahydro-7-methyl-8-(2-((2R,4R)-tetrahydro-4-HY droxy-6-oxo-2H-pyran-2-YL)ethyl)-1-naphthalenol
CID 4369567
4-Hydroxy-6-[2-(8-methoxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl)-ethyl]-tetrahydro-pyran-2-one
CID 44461272

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,8aS)-2-hydroxy-3-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1S,2S,3S,8aS)-2-hydroxy-3-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 139095690) is methyl (1S,2S,3S,8aS)-2-hydroxy-3-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,8aS)-2-hydroxy-3-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,8aS)-2-hydroxy-3-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is COC(=O)[C@@H]1[C@@H](O)[C@@H](C)C=C2CCCC[C@H]21.
What is the InChIKey of methyl (1S,2S,3S,8aS)-2-hydroxy-3-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is SGEAPZXXEYPFLQ-IELRGYKMSA-N. The full InChI is InChI=1S/C13H20O3/c1-8-7-9-5-3-4-6-10(9)11(12(8)14)13(15)16-2/h7-8,10-12,14H,3-6H2,1-2H3/t8-,10+,11-,12-/m0/s1.
What are the key properties of methyl (1S,2S,3S,8aS)-2-hydroxy-3-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
methyl (1S,2S,3S,8aS)-2-hydroxy-3-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,8aS)-2-hydroxy-3-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139095690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).