pentyl N-[(E)-3-[(9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]carbamate

C25H35NO6 — CID 10297340

IUPACpentyl N-[(E)-3-[(9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]carbamate
SMILESCCCCCOC(=O)N/C=C/CC1CC(O)C(C)C/C=C/Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C25H35NO6/c1-3-4-7-16-31-25(30)26-15-9-13-20-17-22(28)18(2)10-5-6-11-19-12-8-14-21(27)23(19)24(29)32-20/h5-6,8-9,12,14-15,18,20,22,27-28H,3-4,7,10-11,13,16-17H2,1-2H3,(H,26,30)/b6-5+,15-9+
InChIKeyFQMNBNXUEXRBKG-LODDJISYSA-N
MW445.56 g/mol
LogP4.63
Rot. Bonds7

About pentyl N-[(E)-3-[(9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]carbamate

pentyl N-[(E)-3-[(9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]carbamate (PubChem CID 10297340) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is pentyl N-[(E)-3-[(9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]carbamate.

Molecular Properties

Compound Namepentyl N-[(E)-3-[(9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]carbamate
PubChem CID10297340
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Namepentyl N-[(E)-3-[(9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]carbamate
SMILESCCCCCOC(=O)N/C=C/CC1CC(O)C(C)C/C=C/Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C25H35NO6/c1-3-4-7-16-31-25(30)26-15-9-13-20-17-22(28)18(2)10-5-6-11-19-12-8-14-21(27)23(19)24(29)32-20/h5-6,8-9,12,14-15,18,20,22,27-28H,3-4,7,10-11,13,16-17H2,1-2H3,(H,26,30)/b6-5+,15-9+
InChIKeyFQMNBNXUEXRBKG-LODDJISYSA-N
XLogP4.63
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze pentyl N-[(E)-3-[(9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentyl N-[(E)-3-[(9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]carbamate?
The IUPAC name of pentyl N-[(E)-3-[(9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]carbamate (CID 10297340) is pentyl N-[(E)-3-[(9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]carbamate.
What is the SMILES notation for pentyl N-[(E)-3-[(9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]carbamate?
The canonical SMILES for pentyl N-[(E)-3-[(9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]carbamate is CCCCCOC(=O)N/C=C/CC1CC(O)C(C)C/C=C/Cc2cccc(O)c2C(=O)O1.
What is the InChIKey of pentyl N-[(E)-3-[(9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]carbamate?
The InChIKey is FQMNBNXUEXRBKG-LODDJISYSA-N. The full InChI is InChI=1S/C25H35NO6/c1-3-4-7-16-31-25(30)26-15-9-13-20-17-22(28)18(2)10-5-6-11-19-12-8-14-21(27)23(19)24(29)32-20/h5-6,8-9,12,14-15,18,20,22,27-28H,3-4,7,10-11,13,16-17H2,1-2H3,(H,26,30)/b6-5+,15-9+.
What are the key properties of pentyl N-[(E)-3-[(9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]carbamate?
pentyl N-[(E)-3-[(9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]carbamate has a molecular weight of 445.56 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-[(E)-3-[(9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]carbamate is sourced from PubChem (CID 10297340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).