3-O-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,3S,6Z)-6-(carbamoylhydrazinylidene)-2,4-dimethylcyclohex-4-ene-1,3-dicarboxylate

C31H51N3O5 — CID 124768240

IUPAC3-O-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,3S,6Z)-6-(carbamoylhydrazinylidene)-2,4-dimethylcyclohex-4-ene-1,3-dicarboxylate
SMILESCC1=C/C(=N/NC(N)=O)[C@H](C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)[C@H](C)C1C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C31H51N3O5/c1-16(2)22-11-9-18(5)13-25(22)38-29(35)27-20(7)15-24(33-34-31(32)37)28(21(27)8)30(36)39-26-14-19(6)10-12-23(26)17(3)4/h15-19,21-23,25-28H,9-14H2,1-8H3,(H3,32,34,37)/b33-24-/t18-,19+,21+,22-,23+,25+,26+,27?,28+/m0/s1
InChIKeyNJXPVAVICLRJJI-CKIDUBSTSA-N
MW545.77 g/mol
LogP5.85
Rot. Bonds7

About 3-O-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,3S,6Z)-6-(carbamoylhydrazinylidene)-2,4-dimethylcyclohex-4-ene-1,3-dicarboxylate

3-O-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,3S,6Z)-6-(carbamoylhydrazinylidene)-2,4-dimethylcyclohex-4-ene-1,3-dicarboxylate (PubChem CID 124768240) has the molecular formula C31H51N3O5 and a molecular weight of 545.77 g/mol. Its IUPAC name is 3-O-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,3S,6Z)-6-(carbamoylhydrazinylidene)-2,4-dimethylcyclohex-4-ene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,3S,6Z)-6-(carbamoylhydrazinylidene)-2,4-dimethylcyclohex-4-ene-1,3-dicarboxylate
PubChem CID124768240
Molecular FormulaC31H51N3O5
Molecular Weight545.77 g/mol
Exact Mass545.38
IUPAC Name3-O-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,3S,6Z)-6-(carbamoylhydrazinylidene)-2,4-dimethylcyclohex-4-ene-1,3-dicarboxylate
SMILESCC1=C/C(=N/NC(N)=O)[C@H](C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)[C@H](C)C1C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C31H51N3O5/c1-16(2)22-11-9-18(5)13-25(22)38-29(35)27-20(7)15-24(33-34-31(32)37)28(21(27)8)30(36)39-26-14-19(6)10-12-23(26)17(3)4/h15-19,21-23,25-28H,9-14H2,1-8H3,(H3,32,34,37)/b33-24-/t18-,19+,21+,22-,23+,25+,26+,27?,28+/m0/s1
InChIKeyNJXPVAVICLRJJI-CKIDUBSTSA-N
XLogP5.85
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.77
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-O-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,3S,6Z)-6-(carbamoylhydrazinylidene)-2,4-dimethylcyclohex-4-ene-1,3-dicarboxylate with MolForge

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Related Compounds

3-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S,3R)-2,4-dimethyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 11887104
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
(5-methyl-2-propan-2-ylcyclohexyl) N-carbamoylcarbamate
CID 121007431
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163
(5-methyl-2-propan-2-ylcyclohexyl) (6S)-4-methoxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 57089541
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-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-2-methyl-4,6-dioxocyclohexane-1-carboxylate
CID 24786679
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482

Frequently Asked Questions

What is the IUPAC name of 3-O-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,3S,6Z)-6-(carbamoylhydrazinylidene)-2,4-dimethylcyclohex-4-ene-1,3-dicarboxylate?
The IUPAC name of 3-O-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,3S,6Z)-6-(carbamoylhydrazinylidene)-2,4-dimethylcyclohex-4-ene-1,3-dicarboxylate (CID 124768240) is 3-O-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,3S,6Z)-6-(carbamoylhydrazinylidene)-2,4-dimethylcyclohex-4-ene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,3S,6Z)-6-(carbamoylhydrazinylidene)-2,4-dimethylcyclohex-4-ene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,3S,6Z)-6-(carbamoylhydrazinylidene)-2,4-dimethylcyclohex-4-ene-1,3-dicarboxylate is CC1=C/C(=N/NC(N)=O)[C@H](C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)[C@H](C)C1C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C.
What is the InChIKey of 3-O-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,3S,6Z)-6-(carbamoylhydrazinylidene)-2,4-dimethylcyclohex-4-ene-1,3-dicarboxylate?
The InChIKey is NJXPVAVICLRJJI-CKIDUBSTSA-N. The full InChI is InChI=1S/C31H51N3O5/c1-16(2)22-11-9-18(5)13-25(22)38-29(35)27-20(7)15-24(33-34-31(32)37)28(21(27)8)30(36)39-26-14-19(6)10-12-23(26)17(3)4/h15-19,21-23,25-28H,9-14H2,1-8H3,(H3,32,34,37)/b33-24-/t18-,19+,21+,22-,23+,25+,26+,27?,28+/m0/s1.
What are the key properties of 3-O-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,3S,6Z)-6-(carbamoylhydrazinylidene)-2,4-dimethylcyclohex-4-ene-1,3-dicarboxylate?
3-O-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,3S,6Z)-6-(carbamoylhydrazinylidene)-2,4-dimethylcyclohex-4-ene-1,3-dicarboxylate has a molecular weight of 545.77 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,3S,6Z)-6-(carbamoylhydrazinylidene)-2,4-dimethylcyclohex-4-ene-1,3-dicarboxylate is sourced from PubChem (CID 124768240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).