methyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate

C16H26O2 — CID 163032202

IUPACmethyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate
SMILESC=C1CCC[C@]2(C)CC[C@@H]([C@@H](C)C(=O)OC)C[C@@H]12
InChIInChI=1S/C16H26O2/c1-11-6-5-8-16(3)9-7-13(10-14(11)16)12(2)15(17)18-4/h12-14H,1,5-10H2,2-4H3/t12-,13-,14+,16-/m1/s1
InChIKeyOJTGUOYFUNIICR-HGTKMLMNSA-N
MW250.38 g/mol
LogP3.96
Rot. Bonds2

About methyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate

methyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate (PubChem CID 163032202) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is methyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate
PubChem CID163032202
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Namemethyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate
SMILESC=C1CCC[C@]2(C)CC[C@@H]([C@@H](C)C(=O)OC)C[C@@H]12
InChIInChI=1S/C16H26O2/c1-11-6-5-8-16(3)9-7-13(10-14(11)16)12(2)15(17)18-4/h12-14H,1,5-10H2,2-4H3/t12-,13-,14+,16-/m1/s1
InChIKeyOJTGUOYFUNIICR-HGTKMLMNSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate with MolForge

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Related Compounds

(2S)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoic acid
CID 162892275
(3S,4aR,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 162873957
[7-(1-methoxy-1-oxopropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylbut-2-enoate
CID 162847328
methyl (2S)-2-[(2R,4aS,8R,8aR)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]propanoate
CID 10945387
methyl 2-(4,4-difluorocyclohexyl)propanoate
CID 76804780
(2S)-2-[(2R,4aS,6S,8aS)-6-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoic acid
CID 162972613
2-[(2R,4aS,8aR)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-en-1-ol
CID 162929374
methyl 2-(4-oxocyclohexyl)propanoate
CID 76688325
methyl 2-(4-methylcyclohexyl)propanoate
CID 22035514
methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate
CID 14287744
methyl (2S)-2-methyl-6-methylidenecyclohexane-1-carboxylate
CID 10899080
4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
CID 101417780

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate (CID 163032202) is methyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate is C=C1CCC[C@]2(C)CC[C@@H]([C@@H](C)C(=O)OC)C[C@@H]12.
What is the InChIKey of methyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate?
The InChIKey is OJTGUOYFUNIICR-HGTKMLMNSA-N. The full InChI is InChI=1S/C16H26O2/c1-11-6-5-8-16(3)9-7-13(10-14(11)16)12(2)15(17)18-4/h12-14H,1,5-10H2,2-4H3/t12-,13-,14+,16-/m1/s1.
What are the key properties of methyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate?
methyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate has a molecular weight of 250.38 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate is sourced from PubChem (CID 163032202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).