[(1R,2S)-2-[(1R,2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl]cyclopropyl]cyclopropyl]methyl 3,5-dinitrobenzoate

C26H34N2O9 — CID 139180305

IUPAC[(1R,2S)-2-[(1R,2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl]cyclopropyl]cyclopropyl]methyl 3,5-dinitrobenzoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)OC[C@@H]1C[C@@H]1[C@@H]1C[C@H]1COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C26H34N2O9/c1-14(2)21-5-4-15(3)6-24(21)37-26(30)36-13-18-10-23(18)22-9-17(22)12-35-25(29)16-7-19(27(31)32)11-20(8-16)28(33)34/h7-8,11,14-15,17-18,21-24H,4-6,9-10,12-13H2,1-3H3/t15-,17+,18+,21+,22-,23+,24-/m1/s1
InChIKeyRGVPRWRICVTTNB-QBQZUZAESA-N
MW518.56 g/mol
LogP5.55
Rot. Bonds10

About [(1R,2S)-2-[(1R,2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl]cyclopropyl]cyclopropyl]methyl 3,5-dinitrobenzoate

[(1R,2S)-2-[(1R,2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl]cyclopropyl]cyclopropyl]methyl 3,5-dinitrobenzoate (PubChem CID 139180305) has the molecular formula C26H34N2O9 and a molecular weight of 518.56 g/mol. Its IUPAC name is [(1R,2S)-2-[(1R,2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl]cyclopropyl]cyclopropyl]methyl 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1R,2S)-2-[(1R,2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl]cyclopropyl]cyclopropyl]methyl 3,5-dinitrobenzoate
PubChem CID139180305
Molecular FormulaC26H34N2O9
Molecular Weight518.56 g/mol
Exact Mass518.23
IUPAC Name[(1R,2S)-2-[(1R,2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl]cyclopropyl]cyclopropyl]methyl 3,5-dinitrobenzoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)OC[C@@H]1C[C@@H]1[C@@H]1C[C@H]1COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C26H34N2O9/c1-14(2)21-5-4-15(3)6-24(21)37-26(30)36-13-18-10-23(18)22-9-17(22)12-35-25(29)16-7-19(27(31)32)11-20(8-16)28(33)34/h7-8,11,14-15,17-18,21-24H,4-6,9-10,12-13H2,1-3H3/t15-,17+,18+,21+,22-,23+,24-/m1/s1
InChIKeyRGVPRWRICVTTNB-QBQZUZAESA-N
XLogP5.55
TPSA148.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2S)-2-[(1R,2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl]cyclopropyl]cyclopropyl]methyl 3,5-dinitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[(1R,2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl]cyclopropyl]cyclopropyl]methyl 3,5-dinitrobenzoate?
The IUPAC name of [(1R,2S)-2-[(1R,2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl]cyclopropyl]cyclopropyl]methyl 3,5-dinitrobenzoate (CID 139180305) is [(1R,2S)-2-[(1R,2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl]cyclopropyl]cyclopropyl]methyl 3,5-dinitrobenzoate.
What is the SMILES notation for [(1R,2S)-2-[(1R,2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl]cyclopropyl]cyclopropyl]methyl 3,5-dinitrobenzoate?
The canonical SMILES for [(1R,2S)-2-[(1R,2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl]cyclopropyl]cyclopropyl]methyl 3,5-dinitrobenzoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)OC[C@@H]1C[C@@H]1[C@@H]1C[C@H]1COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [(1R,2S)-2-[(1R,2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl]cyclopropyl]cyclopropyl]methyl 3,5-dinitrobenzoate?
The InChIKey is RGVPRWRICVTTNB-QBQZUZAESA-N. The full InChI is InChI=1S/C26H34N2O9/c1-14(2)21-5-4-15(3)6-24(21)37-26(30)36-13-18-10-23(18)22-9-17(22)12-35-25(29)16-7-19(27(31)32)11-20(8-16)28(33)34/h7-8,11,14-15,17-18,21-24H,4-6,9-10,12-13H2,1-3H3/t15-,17+,18+,21+,22-,23+,24-/m1/s1.
What are the key properties of [(1R,2S)-2-[(1R,2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl]cyclopropyl]cyclopropyl]methyl 3,5-dinitrobenzoate?
[(1R,2S)-2-[(1R,2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl]cyclopropyl]cyclopropyl]methyl 3,5-dinitrobenzoate has a molecular weight of 518.56 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[(1R,2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl]cyclopropyl]cyclopropyl]methyl 3,5-dinitrobenzoate is sourced from PubChem (CID 139180305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).