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

C16H26O2 — CID 10890340

IUPACmethyl (2R)-2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@H]21
InChIInChI=1S/C16H26O2/c1-10-5-7-13-11(2)6-8-14(15(13)9-10)12(3)16(17)18-4/h9,11-15H,5-8H2,1-4H3/t11-,12-,13+,14+,15-/m1/s1
InChIKeyPVZPMQOBBKNWQZ-NIFZNCRKSA-N
MW250.38 g/mol
LogP3.81
Rot. Bonds2

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

methyl (2R)-2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate (PubChem CID 10890340) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is methyl (2R)-2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate
PubChem CID10890340
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Namemethyl (2R)-2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@H]21
InChIInChI=1S/C16H26O2/c1-10-5-7-13-11(2)6-8-14(15(13)9-10)12(3)16(17)18-4/h9,11-15H,5-8H2,1-4H3/t11-,12-,13+,14+,15-/m1/s1
InChIKeyPVZPMQOBBKNWQZ-NIFZNCRKSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate (CID 10890340) is methyl (2R)-2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate is COC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@H]21.
What is the InChIKey of methyl (2R)-2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate?
The InChIKey is PVZPMQOBBKNWQZ-NIFZNCRKSA-N. The full InChI is InChI=1S/C16H26O2/c1-10-5-7-13-11(2)6-8-14(15(13)9-10)12(3)16(17)18-4/h9,11-15H,5-8H2,1-4H3/t11-,12-,13+,14+,15-/m1/s1.
What are the key properties of methyl (2R)-2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate?
methyl (2R)-2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate has a molecular weight of 250.38 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate is sourced from PubChem (CID 10890340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).