dimethyl (1S,4S,7R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate

C16H16O4 — CID 10869421

IUPACdimethyl (1S,4S,7R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate
SMILESCOC(=O)C12[C@@H]3C=C[C@H]4C3C3[C@@H](C=C[C@@H]31)C42C(=O)OC
InChIInChI=1S/C16H16O4/c1-19-13(17)15-7-3-5-9-11(7)12-8(15)4-6-10(12)16(9,15)14(18)20-2/h3-12H,1-2H3/t7-,8+,9+,10-,11?,12?,15?,16?
InChIKeyCHIWLBJLZHMOAV-OSOSLEPESA-N
MW272.30 g/mol
LogP1.18
Rot. Bonds2

About dimethyl (1S,4S,7R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate

dimethyl (1S,4S,7R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate (PubChem CID 10869421) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is dimethyl (1S,4S,7R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4S,7R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate
PubChem CID10869421
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Namedimethyl (1S,4S,7R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate
SMILESCOC(=O)C12[C@@H]3C=C[C@H]4C3C3[C@@H](C=C[C@@H]31)C42C(=O)OC
InChIInChI=1S/C16H16O4/c1-19-13(17)15-7-3-5-9-11(7)12-8(15)4-6-10(12)16(9,15)14(18)20-2/h3-12H,1-2H3/t7-,8+,9+,10-,11?,12?,15?,16?
InChIKeyCHIWLBJLZHMOAV-OSOSLEPESA-N
XLogP1.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.18
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

dimethyl (1R,4S,7S,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate
CID 98158983
dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
(1S,2S,3S,4S,7S,8S)-3,8-bis(methoxycarbonyl)tricyclo[5.1.0.02,4]oct-5-ene-3,8-dicarboxylic acid
CID 101115278
dimethyl (1R,2R,3R,6S,7R,8S,9R,12S)-5-oxo-4-azapentacyclo[6.4.0.02,7.03,6.09,12]dodec-10-ene-1,8-dicarboxylate
CID 15808182
dimethyl 11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate
CID 14381409
dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate
CID 53375881
dimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 98556575
dodecamethyl (1R,2R,3S,4S,5S,6S,9R,10R,11R,12R,13S,14S,15S,16S,17S,22S,23R,24R)-decacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22]tetracosa-7,18,20-triene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate
CID 10328650
methyl tetracyclo[3.3.0.02,4.03,6]oct-7-ene-4-carboxylate
CID 568595
dimethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarboxylate
CID 3519401
methyl prismane-1-carboxylate
CID 102022545
dimethyl (1S,2R,3S,4S,5S,8R,9R,10R,11S,12R)-hexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadec-6-ene-3,10-dicarboxylate
CID 10758670

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4S,7R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate?
The IUPAC name of dimethyl (1S,4S,7R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate (CID 10869421) is dimethyl (1S,4S,7R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4S,7R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate?
The canonical SMILES for dimethyl (1S,4S,7R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate is COC(=O)C12[C@@H]3C=C[C@H]4C3C3[C@@H](C=C[C@@H]31)C42C(=O)OC.
What is the InChIKey of dimethyl (1S,4S,7R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate?
The InChIKey is CHIWLBJLZHMOAV-OSOSLEPESA-N. The full InChI is InChI=1S/C16H16O4/c1-19-13(17)15-7-3-5-9-11(7)12-8(15)4-6-10(12)16(9,15)14(18)20-2/h3-12H,1-2H3/t7-,8+,9+,10-,11?,12?,15?,16?.
What are the key properties of dimethyl (1S,4S,7R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate?
dimethyl (1S,4S,7R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate has a molecular weight of 272.30 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4S,7R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate is sourced from PubChem (CID 10869421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).