dimethyl (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylate

C17H24O4 — CID 13426392

IUPACdimethyl (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylate
SMILESCOC(=O)[C@]12CCC[C@@]1(C(=O)OC)[C@@H]1CC[C@H]2C1=C(C)C
InChIInChI=1S/C17H24O4/c1-10(2)13-11-6-7-12(13)17(15(19)21-4)9-5-8-16(11,17)14(18)20-3/h11-12H,5-9H2,1-4H3/t11-,12+,16+,17-
InChIKeyMOCDEHFLVLJCLV-PRRDBKRISA-N
MW292.37 g/mol
LogP2.87
Rot. Bonds2

About dimethyl (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylate

dimethyl (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylate (PubChem CID 13426392) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is dimethyl (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylate
PubChem CID13426392
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Namedimethyl (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylate
SMILESCOC(=O)[C@]12CCC[C@@]1(C(=O)OC)[C@@H]1CC[C@H]2C1=C(C)C
InChIInChI=1S/C17H24O4/c1-10(2)13-11-6-7-12(13)17(15(19)21-4)9-5-8-16(11,17)14(18)20-3/h11-12H,5-9H2,1-4H3/t11-,12+,16+,17-
InChIKeyMOCDEHFLVLJCLV-PRRDBKRISA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 52.87
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 (1S,4S,7R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate
CID 10869421
Dimethyl decacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosa-4(17),12-diene-9,15-dicarboxylate
CID 134879540
dimethyl (1R,7S)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate
CID 134951811
7-Propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 73140456
Tricyclo[5.2.1.0(2,6)]decane-2,6-dicarboxylic acid, 4-methylene-, dimethyl ester
CID 548810
dimethyl (1R,2S,6R,7S)-tricyclo[5.2.1.02,6]dec-8-ene-2,6-dicarboxylate
CID 13426378
dimethyl (1R,2R,6S,7S)-tricyclo[5.2.1.02,6]decane-2,6-dicarboxylate
CID 13426381
(1R,2R,5S,6S)-13-propan-2-ylidene-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione
CID 13426386
(1S,2R,5S,6R)-13-propan-2-ylidene-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione
CID 13426387
(1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylic acid
CID 13426389
(1S,2R,6S,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylic acid
CID 13426390
dimethyl (1S,2R,6S,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylate
CID 13426393

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylate (CID 13426392) is dimethyl (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylate is COC(=O)[C@]12CCC[C@@]1(C(=O)OC)[C@@H]1CC[C@H]2C1=C(C)C.
What is the InChIKey of dimethyl (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylate?
The InChIKey is MOCDEHFLVLJCLV-PRRDBKRISA-N. The full InChI is InChI=1S/C17H24O4/c1-10(2)13-11-6-7-12(13)17(15(19)21-4)9-5-8-16(11,17)14(18)20-3/h11-12H,5-9H2,1-4H3/t11-,12+,16+,17-.
What are the key properties of dimethyl (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylate?
dimethyl (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylate has a molecular weight of 292.37 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylate is sourced from PubChem (CID 13426392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).