[(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-acetylcarbamate;methane

C20H35NO6 — CID 5289485

IUPAC[(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-acetylcarbamate;methane
SMILESC.CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@](C)(O)CC[C@H]1OC(=O)NC(C)=O
InChIInChI=1S/C19H31NO6.CH4/c1-11(2)7-8-14-19(5,26-14)16-15(24-6)13(9-10-18(16,4)23)25-17(22)20-12(3)21;/h7,13-16,23H,8-10H2,1-6H3,(H,20,21,22);1H4/t13-,14-,15-,16+,18-,19+;/m1./s1
InChIKeyYXUCHQPXQFYBEU-ZQRDWOBGSA-N
MW385.50 g/mol
LogP2.95
Rot. Bonds5

About [(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-acetylcarbamate;methane

[(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-acetylcarbamate;methane (PubChem CID 5289485) has the molecular formula C20H35NO6 and a molecular weight of 385.50 g/mol. Its IUPAC name is [(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-acetylcarbamate;methane.

Molecular Properties

Compound Name[(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-acetylcarbamate;methane
PubChem CID5289485
Molecular FormulaC20H35NO6
Molecular Weight385.50 g/mol
Exact Mass385.25
IUPAC Name[(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-acetylcarbamate;methane
SMILESC.CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@](C)(O)CC[C@H]1OC(=O)NC(C)=O
InChIInChI=1S/C19H31NO6.CH4/c1-11(2)7-8-14-19(5,26-14)16-15(24-6)13(9-10-18(16,4)23)25-17(22)20-12(3)21;/h7,13-16,23H,8-10H2,1-6H3,(H,20,21,22);1H4/t13-,14-,15-,16+,18-,19+;/m1./s1
InChIKeyYXUCHQPXQFYBEU-ZQRDWOBGSA-N
XLogP2.95
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-acetylcarbamate;methane?
The IUPAC name of [(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-acetylcarbamate;methane (CID 5289485) is [(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-acetylcarbamate;methane.
What is the SMILES notation for [(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-acetylcarbamate;methane?
The canonical SMILES for [(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-acetylcarbamate;methane is C.CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@](C)(O)CC[C@H]1OC(=O)NC(C)=O.
What is the InChIKey of [(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-acetylcarbamate;methane?
The InChIKey is YXUCHQPXQFYBEU-ZQRDWOBGSA-N. The full InChI is InChI=1S/C19H31NO6.CH4/c1-11(2)7-8-14-19(5,26-14)16-15(24-6)13(9-10-18(16,4)23)25-17(22)20-12(3)21;/h7,13-16,23H,8-10H2,1-6H3,(H,20,21,22);1H4/t13-,14-,15-,16+,18-,19+;/m1./s1.
What are the key properties of [(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-acetylcarbamate;methane?
[(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-acetylcarbamate;methane has a molecular weight of 385.50 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-acetylcarbamate;methane is sourced from PubChem (CID 5289485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).