2-[[4-hydroxy-10-(hydroxymethyl)-6-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methylamino]-3-methylbutanoic acid

C20H31NO6 — CID 163061837

IUPAC2-[[4-hydroxy-10-(hydroxymethyl)-6-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methylamino]-3-methylbutanoic acid
SMILESCC1=CCCC(CO)=CC2OC(=O)C(CNC(C(=O)O)C(C)C)C2C(O)C1
InChIInChI=1S/C20H31NO6/c1-11(2)18(19(24)25)21-9-14-17-15(23)7-12(3)5-4-6-13(10-22)8-16(17)27-20(14)26/h5,8,11,14-18,21-23H,4,6-7,9-10H2,1-3H3,(H,24,25)
InChIKeyUCOUTZSALUYAKJ-UHFFFAOYSA-N
MW381.47 g/mol
LogP1.25
Rot. Bonds6

About 2-[[4-hydroxy-10-(hydroxymethyl)-6-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methylamino]-3-methylbutanoic acid

2-[[4-hydroxy-10-(hydroxymethyl)-6-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methylamino]-3-methylbutanoic acid (PubChem CID 163061837) has the molecular formula C20H31NO6 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[[4-hydroxy-10-(hydroxymethyl)-6-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-10-(hydroxymethyl)-6-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methylamino]-3-methylbutanoic acid
PubChem CID163061837
Molecular FormulaC20H31NO6
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC Name2-[[4-hydroxy-10-(hydroxymethyl)-6-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methylamino]-3-methylbutanoic acid
SMILESCC1=CCCC(CO)=CC2OC(=O)C(CNC(C(=O)O)C(C)C)C2C(O)C1
InChIInChI=1S/C20H31NO6/c1-11(2)18(19(24)25)21-9-14-17-15(23)7-12(3)5-4-6-13(10-22)8-16(17)27-20(14)26/h5,8,11,14-18,21-23H,4,6-7,9-10H2,1-3H3,(H,24,25)
InChIKeyUCOUTZSALUYAKJ-UHFFFAOYSA-N
XLogP1.25
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-hydroxy-10-(hydroxymethyl)-6-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methylamino]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-10-(hydroxymethyl)-6-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-hydroxy-10-(hydroxymethyl)-6-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methylamino]-3-methylbutanoic acid (CID 163061837) is 2-[[4-hydroxy-10-(hydroxymethyl)-6-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-hydroxy-10-(hydroxymethyl)-6-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-hydroxy-10-(hydroxymethyl)-6-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methylamino]-3-methylbutanoic acid is CC1=CCCC(CO)=CC2OC(=O)C(CNC(C(=O)O)C(C)C)C2C(O)C1.
What is the InChIKey of 2-[[4-hydroxy-10-(hydroxymethyl)-6-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methylamino]-3-methylbutanoic acid?
The InChIKey is UCOUTZSALUYAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO6/c1-11(2)18(19(24)25)21-9-14-17-15(23)7-12(3)5-4-6-13(10-22)8-16(17)27-20(14)26/h5,8,11,14-18,21-23H,4,6-7,9-10H2,1-3H3,(H,24,25).
What are the key properties of 2-[[4-hydroxy-10-(hydroxymethyl)-6-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methylamino]-3-methylbutanoic acid?
2-[[4-hydroxy-10-(hydroxymethyl)-6-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methylamino]-3-methylbutanoic acid has a molecular weight of 381.47 g/mol, XLogP of 1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-10-(hydroxymethyl)-6-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 163061837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).