methyl (2S,7S,8R,9R,11R,13R)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate

C20H30O4 — CID 10042531

IUPACmethyl (2S,7S,8R,9R,11R,13R)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
SMILESCCO[C@H]1C[C@H]2CCCC3=C2[C@H](O1)[C@H](C(=O)OC)[C@H]1CCCC[C@H]31
InChIInChI=1S/C20H30O4/c1-3-23-16-11-12-7-6-10-14-13-8-4-5-9-15(13)18(20(21)22-2)19(24-16)17(12)14/h12-13,15-16,18-19H,3-11H2,1-2H3/t12-,13-,15+,16-,18-,19+/m1/s1
InChIKeyLHGQDKDNAAGOMZ-VWCOGEDFSA-N
MW334.46 g/mol
LogP3.84
Rot. Bonds3

About methyl (2S,7S,8R,9R,11R,13R)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate

methyl (2S,7S,8R,9R,11R,13R)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate (PubChem CID 10042531) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is methyl (2S,7S,8R,9R,11R,13R)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (2S,7S,8R,9R,11R,13R)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
PubChem CID10042531
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namemethyl (2S,7S,8R,9R,11R,13R)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
SMILESCCO[C@H]1C[C@H]2CCCC3=C2[C@H](O1)[C@H](C(=O)OC)[C@H]1CCCC[C@H]31
InChIInChI=1S/C20H30O4/c1-3-23-16-11-12-7-6-10-14-13-8-4-5-9-15(13)18(20(21)22-2)19(24-16)17(12)14/h12-13,15-16,18-19H,3-11H2,1-2H3/t12-,13-,15+,16-,18-,19+/m1/s1
InChIKeyLHGQDKDNAAGOMZ-VWCOGEDFSA-N
XLogP3.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-O,8-O-diethyl 12-O-methyl (3R,5S,6S,7R,8S)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate
CID 134864784
methyl (2S,7S,8R,9R,11S,13S)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 10246302
(5S,7S,9R,10R,14R,15S)-7-ethoxy-15-ethyl-8,12-dioxatetracyclo[7.6.1.05,16.010,14]hexadec-1(16)-ene-11,13-dione
CID 10336135
trimethyl (1R,3R,5S,6S,7S,8R)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate
CID 101236998
methyl (2S,6R,7S,8R,9R,11R,13R,14R)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 101236999
methyl (2R,6R,7R,8S,9S,11R,13R,14R)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 101237000
methyl (2S,6R,7S,8R,9R,11R,13R,14S)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 101237001
methyl (2R,6R,7R,8S,9S,11R,13R,14S)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 101237002
methyl (2R,6R,7R,8S,9S,11R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 101237006
methyl (2R,7R,8S,9S,11R,13R)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 101674612
methyl (2R,7R,8S,9S,11S,13S)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 101674613

Frequently Asked Questions

What is the IUPAC name of methyl (2S,7S,8R,9R,11R,13R)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate?
The IUPAC name of methyl (2S,7S,8R,9R,11R,13R)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate (CID 10042531) is methyl (2S,7S,8R,9R,11R,13R)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate.
What is the SMILES notation for methyl (2S,7S,8R,9R,11R,13R)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate?
The canonical SMILES for methyl (2S,7S,8R,9R,11R,13R)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate is CCO[C@H]1C[C@H]2CCCC3=C2[C@H](O1)[C@H](C(=O)OC)[C@H]1CCCC[C@H]31.
What is the InChIKey of methyl (2S,7S,8R,9R,11R,13R)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate?
The InChIKey is LHGQDKDNAAGOMZ-VWCOGEDFSA-N. The full InChI is InChI=1S/C20H30O4/c1-3-23-16-11-12-7-6-10-14-13-8-4-5-9-15(13)18(20(21)22-2)19(24-16)17(12)14/h12-13,15-16,18-19H,3-11H2,1-2H3/t12-,13-,15+,16-,18-,19+/m1/s1.
What are the key properties of methyl (2S,7S,8R,9R,11R,13R)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate?
methyl (2S,7S,8R,9R,11R,13R)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,7S,8R,9R,11R,13R)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate is sourced from PubChem (CID 10042531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).