methyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate

C18H30O2 — CID 130177790

IUPACmethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
SMILESCCC1CC=C2C[C@@H](C(=O)OC)CC[C@]2(C)C1C(C)C
InChIInChI=1S/C18H30O2/c1-6-13-7-8-15-11-14(17(19)20-5)9-10-18(15,4)16(13)12(2)3/h8,12-14,16H,6-7,9-11H2,1-5H3/t13?,14-,16?,18-/m0/s1
InChIKeyIOQDSIOFWRPIIS-BKSXJRSMSA-N
MW278.44 g/mol
LogP4.59
Rot. Bonds3

About methyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate

methyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate (PubChem CID 130177790) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is methyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
PubChem CID130177790
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Namemethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
SMILESCCC1CC=C2C[C@@H](C(=O)OC)CC[C@]2(C)C1C(C)C
InChIInChI=1S/C18H30O2/c1-6-13-7-8-15-11-14(17(19)20-5)9-10-18(15,4)16(13)12(2)3/h8,12-14,16H,6-7,9-11H2,1-5H3/t13?,14-,16?,18-/m0/s1
InChIKeyIOQDSIOFWRPIIS-BKSXJRSMSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-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

ethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
CID 130177852
methyl 2-propan-2-ylspiro[3.5]nonane-7-carboxylate
CID 71244310
(2S,4aR)-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-thiol
CID 118894081
(2S,4aR)-2-fluoro-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 59842318
methyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 10286773
[(8S,9S,10R,13S,14S,17S)-17-acetyl-16-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67557650
methyl 3-methylcyclopent-3-ene-1-carboxylate
CID 12732838
methyl 2-ethylspiro[2.5]octane-6-carboxylate
CID 141349397
methyl (3S,8R,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 929098
methyl (8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carboxylate
CID 67931064
methyl (3R,8S,9S,10R,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 124899254
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 99572962

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate?
The IUPAC name of methyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate (CID 130177790) is methyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate is CCC1CC=C2C[C@@H](C(=O)OC)CC[C@]2(C)C1C(C)C.
What is the InChIKey of methyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate?
The InChIKey is IOQDSIOFWRPIIS-BKSXJRSMSA-N. The full InChI is InChI=1S/C18H30O2/c1-6-13-7-8-15-11-14(17(19)20-5)9-10-18(15,4)16(13)12(2)3/h8,12-14,16H,6-7,9-11H2,1-5H3/t13?,14-,16?,18-/m0/s1.
What are the key properties of methyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate?
methyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate has a molecular weight of 278.44 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 130177790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).