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

C18H26O4 — CID 25212583

IUPACethyl (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
SMILESCCOC(=O)[C@@]1(C)[C@@H]2[C@@H]3C[C@@H]4C[C@@]2(C=C[C@H]1OC)C[C@]4(C)O3
InChIInChI=1S/C18H26O4/c1-5-21-15(19)17(3)13(20-4)6-7-18-9-11-8-12(14(17)18)22-16(11,2)10-18/h6-7,11-14H,5,8-10H2,1-4H3/t11-,12+,13-,14+,16+,17-,18+/m1/s1
InChIKeyPKQWRLSAYVVMJD-WAHZSDFYSA-N
MW306.40 g/mol
LogP2.71
Rot. Bonds3

About 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

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 (PubChem CID 25212583) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID25212583
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@]1(C)[C@@H]2[C@@H]3C[C@@H]4C[C@@]2(C=C[C@H]1OC)C[C@]4(C)O3
InChIInChI=1S/C18H26O4/c1-5-21-15(19)17(3)13(20-4)6-7-18-9-11-8-12(14(17)18)22-16(11,2)10-18/h6-7,11-14H,5,8-10H2,1-4H3/t11-,12+,13-,14+,16+,17-,18+/m1/s1
InChIKeyPKQWRLSAYVVMJD-WAHZSDFYSA-N
XLogP2.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
methyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate
CID 54584997
ethyl 4-(2-ethoxycarbonyl-2-methyl-1,3-dioxolan-4-yl)-2-methyl-1,3-dioxolane-2-carboxylate
CID 70875273
(1S,6R,7S,9S,10S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one
CID 46913874
ethyl 8-methyltricyclo[3.2.1.03,8]octane-3-carboxylate
CID 143508275
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
ethyl (1R,4R)-2,2-difluorobicyclo[2.1.0]pentane-1-carboxylate
CID 10678846
(1S,6S,7S,9S,10S)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-ene
CID 102415613
3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 101454486
diethyl 2-methyl-2,5-dihydropyran-6,6-dicarboxylate
CID 565728
ethyl 8-methyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate
CID 141313194

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@]1(C)[C@@H]2[C@@H]3C[C@@H]4C[C@@]2(C=C[C@H]1OC)C[C@]4(C)O3.
What is the InChIKey of 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?
The InChIKey is PKQWRLSAYVVMJD-WAHZSDFYSA-N. The full InChI is InChI=1S/C18H26O4/c1-5-21-15(19)17(3)13(20-4)6-7-18-9-11-8-12(14(17)18)22-16(11,2)10-18/h6-7,11-14H,5,8-10H2,1-4H3/t11-,12+,13-,14+,16+,17-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 306.40 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25212583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).