methyl (8S)-4-ethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate

C21H28O2 — CID 146653346

IUPACmethyl (8S)-4-ethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
SMILESCCC1(C(=O)OC)CC2CC1C1C3C[C@H](C4C5C=CC(C5)C34)C21
InChIInChI=1S/C21H28O2/c1-3-21(20(22)23-2)9-12-7-15(21)19-14-8-13(18(12)19)16-10-4-5-11(6-10)17(14)16/h4-5,10-19H,3,6-9H2,1-2H3/t10?,11?,12?,13-,14?,15?,16?,17?,18?,19?,21?/m1/s1
InChIKeyFHXDVHKLCNGWNM-MHXUPPCVSA-N
MW312.45 g/mol
LogP3.92
Rot. Bonds2

About methyl (8S)-4-ethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate

methyl (8S)-4-ethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate (PubChem CID 146653346) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is methyl (8S)-4-ethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-4-ethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
PubChem CID146653346
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Namemethyl (8S)-4-ethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
SMILESCCC1(C(=O)OC)CC2CC1C1C3C[C@H](C4C5C=CC(C5)C34)C21
InChIInChI=1S/C21H28O2/c1-3-21(20(22)23-2)9-12-7-15(21)19-14-8-13(18(12)19)16-10-4-5-11(6-10)17(14)16/h4-5,10-19H,3,6-9H2,1-2H3/t10?,11?,12?,13-,14?,15?,16?,17?,18?,19?,21?/m1/s1
InChIKeyFHXDVHKLCNGWNM-MHXUPPCVSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (8S)-4-ethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
The IUPAC name of methyl (8S)-4-ethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate (CID 146653346) is methyl (8S)-4-ethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate.
What is the SMILES notation for methyl (8S)-4-ethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
The canonical SMILES for methyl (8S)-4-ethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate is CCC1(C(=O)OC)CC2CC1C1C3C[C@H](C4C5C=CC(C5)C34)C21.
What is the InChIKey of methyl (8S)-4-ethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
The InChIKey is FHXDVHKLCNGWNM-MHXUPPCVSA-N. The full InChI is InChI=1S/C21H28O2/c1-3-21(20(22)23-2)9-12-7-15(21)19-14-8-13(18(12)19)16-10-4-5-11(6-10)17(14)16/h4-5,10-19H,3,6-9H2,1-2H3/t10?,11?,12?,13-,14?,15?,16?,17?,18?,19?,21?/m1/s1.
What are the key properties of methyl (8S)-4-ethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
methyl (8S)-4-ethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate has a molecular weight of 312.45 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-4-ethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate is sourced from PubChem (CID 146653346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).