ethyl 3-[(1S,4R,5S,6R,7S,9S,10S)-4-methoxy-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoate

C20H32O4 — CID 25213637

IUPACethyl 3-[(1S,4R,5S,6R,7S,9S,10S)-4-methoxy-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoate
SMILESCCOC(=O)CC[C@@]1(C)[C@@H]2[C@@H]3C[C@@H]4C[C@@]2(CC[C@H]1OC)C[C@]4(C)O3
InChIInChI=1S/C20H32O4/c1-5-23-16(21)7-8-18(2)15(22-4)6-9-20-11-13-10-14(17(18)20)24-19(13,3)12-20/h13-15,17H,5-12H2,1-4H3/t13-,14+,15-,17+,18-,19+,20+/m1/s1
InChIKeyXEOJHKPAYLOMPN-RMPRSANRSA-N
MW336.47 g/mol
LogP3.72
Rot. Bonds5

About ethyl 3-[(1S,4R,5S,6R,7S,9S,10S)-4-methoxy-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoate

ethyl 3-[(1S,4R,5S,6R,7S,9S,10S)-4-methoxy-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoate (PubChem CID 25213637) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is ethyl 3-[(1S,4R,5S,6R,7S,9S,10S)-4-methoxy-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1S,4R,5S,6R,7S,9S,10S)-4-methoxy-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoate
PubChem CID25213637
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Nameethyl 3-[(1S,4R,5S,6R,7S,9S,10S)-4-methoxy-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoate
SMILESCCOC(=O)CC[C@@]1(C)[C@@H]2[C@@H]3C[C@@H]4C[C@@]2(CC[C@H]1OC)C[C@]4(C)O3
InChIInChI=1S/C20H32O4/c1-5-23-16(21)7-8-18(2)15(22-4)6-9-20-11-13-10-14(17(18)20)24-19(13,3)12-20/h13-15,17H,5-12H2,1-4H3/t13-,14+,15-,17+,18-,19+,20+/m1/s1
InChIKeyXEOJHKPAYLOMPN-RMPRSANRSA-N
XLogP3.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[(1S,4R,5S,6R,7S,9S,10S)-4-methoxy-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoate with MolForge

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Related Compounds

ethyl (1S,4R,5S,6R,7S,9S,10S)-4-methoxy-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-ene-5-carboxylate
CID 25212583
ethyl 3-(1,2,2-tribromocyclopropyl)propanoate
CID 67374723
ethyl 3-(1-hydroxy-3-methoxycyclobutyl)propanoate
CID 106824103
ethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate
CID 162539585
ethyl 8-methyltricyclo[3.2.1.03,8]octane-3-carboxylate
CID 143508275
ethyl 3-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)propanoate
CID 105366095
ethyl 4-[(1-cyclopropylcyclopropyl)methylamino]-4-oxobutanoate
CID 103839272
ethyl 3-(1-hydroxy-3-methylcyclohexyl)propanoate
CID 66323405
ethyl 3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11160616
ethyl 2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate
CID 14958327
ethyl 3-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 23248107
ethyl 3-(1-hydroxycyclobutyl)propanoate
CID 66323401

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S,4R,5S,6R,7S,9S,10S)-4-methoxy-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoate?
The IUPAC name of ethyl 3-[(1S,4R,5S,6R,7S,9S,10S)-4-methoxy-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoate (CID 25213637) is ethyl 3-[(1S,4R,5S,6R,7S,9S,10S)-4-methoxy-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[(1S,4R,5S,6R,7S,9S,10S)-4-methoxy-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoate?
The canonical SMILES for ethyl 3-[(1S,4R,5S,6R,7S,9S,10S)-4-methoxy-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoate is CCOC(=O)CC[C@@]1(C)[C@@H]2[C@@H]3C[C@@H]4C[C@@]2(CC[C@H]1OC)C[C@]4(C)O3.
What is the InChIKey of ethyl 3-[(1S,4R,5S,6R,7S,9S,10S)-4-methoxy-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoate?
The InChIKey is XEOJHKPAYLOMPN-RMPRSANRSA-N. The full InChI is InChI=1S/C20H32O4/c1-5-23-16(21)7-8-18(2)15(22-4)6-9-20-11-13-10-14(17(18)20)24-19(13,3)12-20/h13-15,17H,5-12H2,1-4H3/t13-,14+,15-,17+,18-,19+,20+/m1/s1.
What are the key properties of ethyl 3-[(1S,4R,5S,6R,7S,9S,10S)-4-methoxy-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoate?
ethyl 3-[(1S,4R,5S,6R,7S,9S,10S)-4-methoxy-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoate has a molecular weight of 336.47 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S,4R,5S,6R,7S,9S,10S)-4-methoxy-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoate is sourced from PubChem (CID 25213637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).