[(3R)-5-methoxy-4-[(2R,3R)-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(hydroxyamino)acetyl]amino]cyclohexyl]carbamate

C24H39N3O7 — CID 130388279

IUPAC[(3R)-5-methoxy-4-[(2R,3R)-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(hydroxyamino)acetyl]amino]cyclohexyl]carbamate
SMILESCOC1C(OC(=O)NC2CCC(NC(=O)CNO)CC2)CC[C@]2(CO2)C1C1O[C@@H]1CC=C(C)C
InChIInChI=1S/C24H39N3O7/c1-14(2)4-9-17-22(33-17)20-21(31-3)18(10-11-24(20)13-32-24)34-23(29)27-16-7-5-15(6-8-16)26-19(28)12-25-30/h4,15-18,20-22,25,30H,5-13H2,1-3H3,(H,26,28)(H,27,29)/t15?,16?,17-,18?,20?,21?,22?,24+/m1/s1
InChIKeyMCMQHNNIXYFDJW-ZNEATTLPSA-N
MW481.59 g/mol
LogP1.81
Rot. Bonds9

About [(3R)-5-methoxy-4-[(2R,3R)-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(hydroxyamino)acetyl]amino]cyclohexyl]carbamate

[(3R)-5-methoxy-4-[(2R,3R)-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(hydroxyamino)acetyl]amino]cyclohexyl]carbamate (PubChem CID 130388279) has the molecular formula C24H39N3O7 and a molecular weight of 481.59 g/mol. Its IUPAC name is [(3R)-5-methoxy-4-[(2R,3R)-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(hydroxyamino)acetyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Name[(3R)-5-methoxy-4-[(2R,3R)-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(hydroxyamino)acetyl]amino]cyclohexyl]carbamate
PubChem CID130388279
Molecular FormulaC24H39N3O7
Molecular Weight481.59 g/mol
Exact Mass481.28
IUPAC Name[(3R)-5-methoxy-4-[(2R,3R)-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(hydroxyamino)acetyl]amino]cyclohexyl]carbamate
SMILESCOC1C(OC(=O)NC2CCC(NC(=O)CNO)CC2)CC[C@]2(CO2)C1C1O[C@@H]1CC=C(C)C
InChIInChI=1S/C24H39N3O7/c1-14(2)4-9-17-22(33-17)20-21(31-3)18(10-11-24(20)13-32-24)34-23(29)27-16-7-5-15(6-8-16)26-19(28)12-25-30/h4,15-18,20-22,25,30H,5-13H2,1-3H3,(H,26,28)(H,27,29)/t15?,16?,17-,18?,20?,21?,22?,24+/m1/s1
InChIKeyMCMQHNNIXYFDJW-ZNEATTLPSA-N
XLogP1.81
TPSA133.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-5-methoxy-4-[(2R,3R)-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(hydroxyamino)acetyl]amino]cyclohexyl]carbamate?
The IUPAC name of [(3R)-5-methoxy-4-[(2R,3R)-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(hydroxyamino)acetyl]amino]cyclohexyl]carbamate (CID 130388279) is [(3R)-5-methoxy-4-[(2R,3R)-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(hydroxyamino)acetyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for [(3R)-5-methoxy-4-[(2R,3R)-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(hydroxyamino)acetyl]amino]cyclohexyl]carbamate?
The canonical SMILES for [(3R)-5-methoxy-4-[(2R,3R)-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(hydroxyamino)acetyl]amino]cyclohexyl]carbamate is COC1C(OC(=O)NC2CCC(NC(=O)CNO)CC2)CC[C@]2(CO2)C1C1O[C@@H]1CC=C(C)C.
What is the InChIKey of [(3R)-5-methoxy-4-[(2R,3R)-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(hydroxyamino)acetyl]amino]cyclohexyl]carbamate?
The InChIKey is MCMQHNNIXYFDJW-ZNEATTLPSA-N. The full InChI is InChI=1S/C24H39N3O7/c1-14(2)4-9-17-22(33-17)20-21(31-3)18(10-11-24(20)13-32-24)34-23(29)27-16-7-5-15(6-8-16)26-19(28)12-25-30/h4,15-18,20-22,25,30H,5-13H2,1-3H3,(H,26,28)(H,27,29)/t15?,16?,17-,18?,20?,21?,22?,24+/m1/s1.
What are the key properties of [(3R)-5-methoxy-4-[(2R,3R)-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(hydroxyamino)acetyl]amino]cyclohexyl]carbamate?
[(3R)-5-methoxy-4-[(2R,3R)-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(hydroxyamino)acetyl]amino]cyclohexyl]carbamate has a molecular weight of 481.59 g/mol, XLogP of 1.81, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-methoxy-4-[(2R,3R)-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(hydroxyamino)acetyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 130388279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).