[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]heptane-2-carboxylate

C30H48O4 — CID 10624289

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)/C=C1/[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C30H48O4/c1-17(2)23-11-7-19(5)13-26(23)33-28(31)16-25-21-9-10-22(15-21)29(25)30(32)34-27-14-20(6)8-12-24(27)18(3)4/h16-24,26-27,29H,7-15H2,1-6H3/b25-16-/t19-,20-,21+,22-,23+,24+,26-,27-,29+/m0/s1
InChIKeyCXLMPYCHDRRLCX-RBMIYDBYSA-N
MW472.71 g/mol
LogP6.97
Rot. Bonds6

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]heptane-2-carboxylate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 10624289) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID10624289
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)/C=C1/[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C30H48O4/c1-17(2)23-11-7-19(5)13-26(23)33-28(31)16-25-21-9-10-22(15-21)29(25)30(32)34-27-14-20(6)8-12-24(27)18(3)4/h16-24,26-27,29H,7-15H2,1-6H3/b25-16-/t19-,20-,21+,22-,23+,24+,26-,27-,29+/m0/s1
InChIKeyCXLMPYCHDRRLCX-RBMIYDBYSA-N
XLogP6.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

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
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxoacetate;hydrate
CID 22831495
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate
CID 71371222
(5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate
CID 25196073
cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 14992765
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] adamantane-2-carboxylate
CID 11782134
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-phenylprop-2-enoate
CID 7053810
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
(5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate
CID 69329469
(5-methyl-2-propan-2-ylcyclohexyl) 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate
CID 173150029
(5-methyl-2-propan-2-ylcyclohexyl) 2-(ethylamino)-2-oxoacetate
CID 25196076

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]heptane-2-carboxylate (CID 10624289) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]heptane-2-carboxylate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)/C=C1/[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CXLMPYCHDRRLCX-RBMIYDBYSA-N. The full InChI is InChI=1S/C30H48O4/c1-17(2)23-11-7-19(5)13-26(23)33-28(31)16-25-21-9-10-22(15-21)29(25)30(32)34-27-14-20(6)8-12-24(27)18(3)4/h16-24,26-27,29H,7-15H2,1-6H3/b25-16-/t19-,20-,21+,22-,23+,24+,26-,27-,29+/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]heptane-2-carboxylate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 472.71 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 10624289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).