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

C20H24O4 — CID 10758670

IUPACdimethyl (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
SMILESCOC(=O)[C@@]12[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3[C@]1(C(=O)OC)[C@@H]1[C@H]2[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C20H24O4/c1-23-17(21)19-13-9-3-5-11(7-9)15(13)20(19,18(22)24-2)16-12-6-4-10(8-12)14(16)19/h3,5,9-16H,4,6-8H2,1-2H3/t9-,10+,11+,12-,13+,14-,15-,16+,19+,20-
InChIKeySIVIRVZRVAQVNN-HRPYVWAMSA-N
MW328.41 g/mol
LogP2.43
Rot. Bonds2

About 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

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 (PubChem CID 10758670) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID10758670
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Namedimethyl (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
SMILESCOC(=O)[C@@]12[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3[C@]1(C(=O)OC)[C@@H]1[C@H]2[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C20H24O4/c1-23-17(21)19-13-9-3-5-11(7-9)15(13)20(19,18(22)24-2)16-12-6-4-10(8-12)14(16)19/h3,5,9-16H,4,6-8H2,1-2H3/t9-,10+,11+,12-,13+,14-,15-,16+,19+,20-
InChIKeySIVIRVZRVAQVNN-HRPYVWAMSA-N
XLogP2.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene-1,8-dicarboxylate
CID 15419164
dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate
CID 53375881
methyl (1R,3R,4S)-3-[3-[(1R,2S,4S)-3-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59062189
dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
methyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate
CID 10538992
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
dimethyl (1S,4S,7R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate
CID 10869421
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 (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 131207370
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]12[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3[C@]1(C(=O)OC)[C@@H]1[C@H]2[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 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?
The InChIKey is SIVIRVZRVAQVNN-HRPYVWAMSA-N. The full InChI is InChI=1S/C20H24O4/c1-23-17(21)19-13-9-3-5-11(7-9)15(13)20(19,18(22)24-2)16-12-6-4-10(8-12)14(16)19/h3,5,9-16H,4,6-8H2,1-2H3/t9-,10+,11+,12-,13+,14-,15-,16+,19+,20-.
What are the key properties of 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?
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 has a molecular weight of 328.41 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10758670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).