methyl (1R,2R,3R,8aR)-3-ethyl-2-hydroxy-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

C14H22O3 — CID 139095691

IUPACmethyl (1R,2R,3R,8aR)-3-ethyl-2-hydroxy-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCC[C@@H]1C=C2CCCC[C@@H]2[C@@H](C(=O)OC)[C@@H]1O
InChIInChI=1S/C14H22O3/c1-3-9-8-10-6-4-5-7-11(10)12(13(9)15)14(16)17-2/h8-9,11-13,15H,3-7H2,1-2H3/t9-,11+,12-,13-/m1/s1
InChIKeyWOCYAUVHHHVEGS-GWNIPJSYSA-N
MW238.33 g/mol
LogP2.29
Rot. Bonds2

About methyl (1R,2R,3R,8aR)-3-ethyl-2-hydroxy-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

methyl (1R,2R,3R,8aR)-3-ethyl-2-hydroxy-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 139095691) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl (1R,2R,3R,8aR)-3-ethyl-2-hydroxy-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3R,8aR)-3-ethyl-2-hydroxy-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID139095691
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl (1R,2R,3R,8aR)-3-ethyl-2-hydroxy-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCC[C@@H]1C=C2CCCC[C@@H]2[C@@H](C(=O)OC)[C@@H]1O
InChIInChI=1S/C14H22O3/c1-3-9-8-10-6-4-5-7-11(10)12(13(9)15)14(16)17-2/h8-9,11-13,15H,3-7H2,1-2H3/t9-,11+,12-,13-/m1/s1
InChIKeyWOCYAUVHHHVEGS-GWNIPJSYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,3R,8aR)-3-ethyl-2-hydroxy-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Monacolin J
CID 9905162
Compactin diol lactone
CID 173651
(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
CID 118718665
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 (1R,2R,3R,8aR)-3-ethyl-2-hydroxy-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1R,2R,3R,8aR)-3-ethyl-2-hydroxy-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 139095691) is methyl (1R,2R,3R,8aR)-3-ethyl-2-hydroxy-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3R,8aR)-3-ethyl-2-hydroxy-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3R,8aR)-3-ethyl-2-hydroxy-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is CC[C@@H]1C=C2CCCC[C@@H]2[C@@H](C(=O)OC)[C@@H]1O.
What is the InChIKey of methyl (1R,2R,3R,8aR)-3-ethyl-2-hydroxy-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is WOCYAUVHHHVEGS-GWNIPJSYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-9-8-10-6-4-5-7-11(10)12(13(9)15)14(16)17-2/h8-9,11-13,15H,3-7H2,1-2H3/t9-,11+,12-,13-/m1/s1.
What are the key properties of methyl (1R,2R,3R,8aR)-3-ethyl-2-hydroxy-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
methyl (1R,2R,3R,8aR)-3-ethyl-2-hydroxy-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3R,8aR)-3-ethyl-2-hydroxy-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139095691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).