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

C18H27ClO4 — CID 51035086

IUPAC1-chloroethoxycarbonyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate
SMILESCC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2C(C)C(=O)OC(=O)OC(C)Cl
InChIInChI=1S/C18H27ClO4/c1-10-5-7-14-11(2)6-8-15(16(14)9-10)12(3)17(20)23-18(21)22-13(4)19/h9,11-16H,5-8H2,1-4H3/t11-,12?,13?,14+,15+,16+/m1/s1
InChIKeyMMZAHBPCVLRSLG-IVDIRJAZSA-N
MW342.86 g/mol
LogP4.91
Rot. Bonds3

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

1-chloroethoxycarbonyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate (PubChem CID 51035086) has the molecular formula C18H27ClO4 and a molecular weight of 342.86 g/mol. Its IUPAC name is 1-chloroethoxycarbonyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate.

Molecular Properties

Compound Name1-chloroethoxycarbonyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate
PubChem CID51035086
Molecular FormulaC18H27ClO4
Molecular Weight342.86 g/mol
Exact Mass342.16
IUPAC Name1-chloroethoxycarbonyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate
SMILESCC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2C(C)C(=O)OC(=O)OC(C)Cl
InChIInChI=1S/C18H27ClO4/c1-10-5-7-14-11(2)6-8-15(16(14)9-10)12(3)17(20)23-18(21)22-13(4)19/h9,11-16H,5-8H2,1-4H3/t11-,12?,13?,14+,15+,16+/m1/s1
InChIKeyMMZAHBPCVLRSLG-IVDIRJAZSA-N
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.86
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloroethoxycarbonyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate?
The IUPAC name of 1-chloroethoxycarbonyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate (CID 51035086) is 1-chloroethoxycarbonyl 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 1-chloroethoxycarbonyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate?
The canonical SMILES for 1-chloroethoxycarbonyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate is CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2C(C)C(=O)OC(=O)OC(C)Cl.
What is the InChIKey of 1-chloroethoxycarbonyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate?
The InChIKey is MMZAHBPCVLRSLG-IVDIRJAZSA-N. The full InChI is InChI=1S/C18H27ClO4/c1-10-5-7-14-11(2)6-8-15(16(14)9-10)12(3)17(20)23-18(21)22-13(4)19/h9,11-16H,5-8H2,1-4H3/t11-,12?,13?,14+,15+,16+/m1/s1.
What are the key properties of 1-chloroethoxycarbonyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate?
1-chloroethoxycarbonyl 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 342.86 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethoxycarbonyl 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 51035086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).