methyl (6S)-6-methyltetracyclo[8.5.1.01,6.013,16]hexadec-10(16)-ene-7-carboxylate

C19H28O2 — CID 102464256

IUPACmethyl (6S)-6-methyltetracyclo[8.5.1.01,6.013,16]hexadec-10(16)-ene-7-carboxylate
SMILESCOC(=O)C1CCC2=C3C(CC2)CCC32CCCC[C@@]12C
InChIInChI=1S/C19H28O2/c1-18-10-3-4-11-19(18)12-9-14-6-5-13(16(14)19)7-8-15(18)17(20)21-2/h14-15H,3-12H2,1-2H3/t14?,15?,18-,19?/m0/s1
InChIKeyPQIJUODRQVGYJT-XHVMPKOQSA-N
MW288.43 g/mol
LogP4.64
Rot. Bonds1

About methyl (6S)-6-methyltetracyclo[8.5.1.01,6.013,16]hexadec-10(16)-ene-7-carboxylate

methyl (6S)-6-methyltetracyclo[8.5.1.01,6.013,16]hexadec-10(16)-ene-7-carboxylate (PubChem CID 102464256) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is methyl (6S)-6-methyltetracyclo[8.5.1.01,6.013,16]hexadec-10(16)-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-methyltetracyclo[8.5.1.01,6.013,16]hexadec-10(16)-ene-7-carboxylate
PubChem CID102464256
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Namemethyl (6S)-6-methyltetracyclo[8.5.1.01,6.013,16]hexadec-10(16)-ene-7-carboxylate
SMILESCOC(=O)C1CCC2=C3C(CC2)CCC32CCCC[C@@]12C
InChIInChI=1S/C19H28O2/c1-18-10-3-4-11-19(18)12-9-14-6-5-13(16(14)19)7-8-15(18)17(20)21-2/h14-15H,3-12H2,1-2H3/t14?,15?,18-,19?/m0/s1
InChIKeyPQIJUODRQVGYJT-XHVMPKOQSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate
CID 71399973
methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate
CID 14805634
methyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate
CID 639206
methyl 2,2,4-trimethylcyclohex-3-ene-1-carboxylate
CID 16752843
trans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate
CID 96839903
methyl 2-methyl-2-(4-methylphenyl)cyclopentane-1-carboxylate
CID 10857326
methyl (1R)-2,2-dimethoxycyclobutane-1-carboxylate
CID 124705910
trans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate
CID 99985123
methyl spiro[2.6]nonane-2-carboxylate
CID 144510342
cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 6542164
methyl (3aS,8aR,8bS)-8b-methyl-1,2,3,3a,5,6,7,8-octahydrocyclopenta[a]indene-8a-carboxylate
CID 10776064
methyl 4,7-dioxotricyclo[6.2.2.01,6]dodec-5-ene-10-carboxylate
CID 102105474

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-methyltetracyclo[8.5.1.01,6.013,16]hexadec-10(16)-ene-7-carboxylate?
The IUPAC name of methyl (6S)-6-methyltetracyclo[8.5.1.01,6.013,16]hexadec-10(16)-ene-7-carboxylate (CID 102464256) is methyl (6S)-6-methyltetracyclo[8.5.1.01,6.013,16]hexadec-10(16)-ene-7-carboxylate.
What is the SMILES notation for methyl (6S)-6-methyltetracyclo[8.5.1.01,6.013,16]hexadec-10(16)-ene-7-carboxylate?
The canonical SMILES for methyl (6S)-6-methyltetracyclo[8.5.1.01,6.013,16]hexadec-10(16)-ene-7-carboxylate is COC(=O)C1CCC2=C3C(CC2)CCC32CCCC[C@@]12C.
What is the InChIKey of methyl (6S)-6-methyltetracyclo[8.5.1.01,6.013,16]hexadec-10(16)-ene-7-carboxylate?
The InChIKey is PQIJUODRQVGYJT-XHVMPKOQSA-N. The full InChI is InChI=1S/C19H28O2/c1-18-10-3-4-11-19(18)12-9-14-6-5-13(16(14)19)7-8-15(18)17(20)21-2/h14-15H,3-12H2,1-2H3/t14?,15?,18-,19?/m0/s1.
What are the key properties of methyl (6S)-6-methyltetracyclo[8.5.1.01,6.013,16]hexadec-10(16)-ene-7-carboxylate?
methyl (6S)-6-methyltetracyclo[8.5.1.01,6.013,16]hexadec-10(16)-ene-7-carboxylate has a molecular weight of 288.43 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-methyltetracyclo[8.5.1.01,6.013,16]hexadec-10(16)-ene-7-carboxylate is sourced from PubChem (CID 102464256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).