bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C29H46O4 — CID 102075959

IUPACbis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C1C2C=CC(C2)C1C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C29H46O4/c1-16(2)22-11-7-18(5)13-24(22)32-28(30)26-20-9-10-21(15-20)27(26)29(31)33-25-14-19(6)8-12-23(25)17(3)4/h9-10,16-27H,7-8,11-15H2,1-6H3/t18-,19-,20?,21?,22+,23+,24-,25-,26?,27?/m0/s1
InChIKeyBVQYOJFRQWRPGV-DYKKEWGGSA-N
MW458.68 g/mol
LogP6.43
Rot. Bonds6

About bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 102075959) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID102075959
Molecular FormulaC29H46O4
Molecular Weight458.68 g/mol
Exact Mass458.34
IUPAC Namebis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C1C2C=CC(C2)C1C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C29H46O4/c1-16(2)22-11-7-18(5)13-24(22)32-28(30)26-20-9-10-21(15-20)27(26)29(31)33-25-14-19(6)8-12-23(25)17(3)4/h9-10,16-27H,7-8,11-15H2,1-6H3/t18-,19-,20?,21?,22+,23+,24-,25-,26?,27?/m0/s1
InChIKeyBVQYOJFRQWRPGV-DYKKEWGGSA-N
XLogP6.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 56.43
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

(1S,2S,3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 100981332
1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-cyclohex-2-ene-1,4-dicarboxylate
CID 11868434
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] adamantane-2-carboxylate
CID 11782134
trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11440296
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
(5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate
CID 69329469
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohex-2-ene-1-carboxylate
CID 58743174
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051

Frequently Asked Questions

What is the IUPAC name of bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 102075959) is bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C1C2C=CC(C2)C1C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is BVQYOJFRQWRPGV-DYKKEWGGSA-N. The full InChI is InChI=1S/C29H46O4/c1-16(2)22-11-7-18(5)13-24(22)32-28(30)26-20-9-10-21(15-20)27(26)29(31)33-25-14-19(6)8-12-23(25)17(3)4/h9-10,16-27H,7-8,11-15H2,1-6H3/t18-,19-,20?,21?,22+,23+,24-,25-,26?,27?/m0/s1.
What are the key properties of bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 458.68 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 102075959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).