[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(4-oxohexanoyl)carbamate

C23H35NO7 — CID 89440988

IUPAC[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(4-oxohexanoyl)carbamate
SMILESCCC(=O)CCC(=O)NC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H](C2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC
InChIInChI=1S/C23H35NO7/c1-6-15(25)8-10-18(26)24-21(27)30-16-11-12-23(13-29-23)20(19(16)28-5)22(4)17(31-22)9-7-14(2)3/h7,16-17,19-20H,6,8-13H2,1-5H3,(H,24,26,27)/t16-,17-,19-,20-,22?,23+/m1/s1
InChIKeyZHYUOADBJDBCJH-OBGJZLKLSA-N
MW437.53 g/mol
LogP3.07
Rot. Bonds9

About [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(4-oxohexanoyl)carbamate

[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(4-oxohexanoyl)carbamate (PubChem CID 89440988) has the molecular formula C23H35NO7 and a molecular weight of 437.53 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(4-oxohexanoyl)carbamate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(4-oxohexanoyl)carbamate
PubChem CID89440988
Molecular FormulaC23H35NO7
Molecular Weight437.53 g/mol
Exact Mass437.24
IUPAC Name[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(4-oxohexanoyl)carbamate
SMILESCCC(=O)CCC(=O)NC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H](C2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC
InChIInChI=1S/C23H35NO7/c1-6-15(25)8-10-18(26)24-21(27)30-16-11-12-23(13-29-23)20(19(16)28-5)22(4)17(31-22)9-7-14(2)3/h7,16-17,19-20H,6,8-13H2,1-5H3,(H,24,26,27)/t16-,17-,19-,20-,22?,23+/m1/s1
InChIKeyZHYUOADBJDBCJH-OBGJZLKLSA-N
XLogP3.07
TPSA106.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(4-oxohexanoyl)carbamate?
The IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(4-oxohexanoyl)carbamate (CID 89440988) is [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(4-oxohexanoyl)carbamate.
What is the SMILES notation for [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(4-oxohexanoyl)carbamate?
The canonical SMILES for [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(4-oxohexanoyl)carbamate is CCC(=O)CCC(=O)NC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H](C2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC.
What is the InChIKey of [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(4-oxohexanoyl)carbamate?
The InChIKey is ZHYUOADBJDBCJH-OBGJZLKLSA-N. The full InChI is InChI=1S/C23H35NO7/c1-6-15(25)8-10-18(26)24-21(27)30-16-11-12-23(13-29-23)20(19(16)28-5)22(4)17(31-22)9-7-14(2)3/h7,16-17,19-20H,6,8-13H2,1-5H3,(H,24,26,27)/t16-,17-,19-,20-,22?,23+/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(4-oxohexanoyl)carbamate?
[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(4-oxohexanoyl)carbamate has a molecular weight of 437.53 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(4-oxohexanoyl)carbamate is sourced from PubChem (CID 89440988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).