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

C18H28O4 — CID 58193967

IUPACethoxycarbonyl (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate
SMILESCCOC(=O)OC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21
InChIInChI=1S/C18H28O4/c1-5-21-18(20)22-17(19)13(4)15-9-7-12(3)14-8-6-11(2)10-16(14)15/h10,12-16H,5-9H2,1-4H3/t12-,13-,14+,15+,16+/m1/s1
InChIKeyOABXCNOTPNCZND-OWYFMNJBSA-N
MW308.42 g/mol
LogP4.34
Rot. Bonds3

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

ethoxycarbonyl (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate (PubChem CID 58193967) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is ethoxycarbonyl (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate.

Molecular Properties

Compound Nameethoxycarbonyl (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate
PubChem CID58193967
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Nameethoxycarbonyl (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate
SMILESCCOC(=O)OC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21
InChIInChI=1S/C18H28O4/c1-5-21-18(20)22-17(19)13(4)15-9-7-12(3)14-8-6-11(2)10-16(14)15/h10,12-16H,5-9H2,1-4H3/t12-,13-,14+,15+,16+/m1/s1
InChIKeyOABXCNOTPNCZND-OWYFMNJBSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethoxycarbonyl (2R)-2-[(1R,4R,4aS,8aS)-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 ethoxycarbonyl (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate?
The IUPAC name of ethoxycarbonyl (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate (CID 58193967) is ethoxycarbonyl (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate.
What is the SMILES notation for ethoxycarbonyl (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate?
The canonical SMILES for ethoxycarbonyl (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate is CCOC(=O)OC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21.
What is the InChIKey of ethoxycarbonyl (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate?
The InChIKey is OABXCNOTPNCZND-OWYFMNJBSA-N. The full InChI is InChI=1S/C18H28O4/c1-5-21-18(20)22-17(19)13(4)15-9-7-12(3)14-8-6-11(2)10-16(14)15/h10,12-16H,5-9H2,1-4H3/t12-,13-,14+,15+,16+/m1/s1.
What are the key properties of ethoxycarbonyl (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate?
ethoxycarbonyl (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate has a molecular weight of 308.42 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate is sourced from PubChem (CID 58193967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).