N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide

C26H30N2O8 — CID 58349530

IUPACN-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide
SMILESCOc1cc(C2c3cc4c(cc3[C@@H](NC(=O)CCCCN)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C26H30N2O8/c1-32-19-7-13(8-20(33-2)25(19)30)22-14-9-17-18(36-12-35-17)10-15(14)24(16-11-34-26(31)23(16)22)28-21(29)5-3-4-6-27/h7-10,16,22-24,30H,3-6,11-12,27H2,1-2H3,(H,28,29)/t16-,22?,23-,24+/m0/s1
InChIKeyWOOAIMIZJVYCSO-IESMXXSNSA-N
MW498.53 g/mol
LogP2.36
Rot. Bonds8

About N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide

N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide (PubChem CID 58349530) has the molecular formula C26H30N2O8 and a molecular weight of 498.53 g/mol. Its IUPAC name is N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide.

Molecular Properties

Compound NameN-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide
PubChem CID58349530
Molecular FormulaC26H30N2O8
Molecular Weight498.53 g/mol
Exact Mass498.20
IUPAC NameN-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide
SMILESCOc1cc(C2c3cc4c(cc3[C@@H](NC(=O)CCCCN)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C26H30N2O8/c1-32-19-7-13(8-20(33-2)25(19)30)22-14-9-17-18(36-12-35-17)10-15(14)24(16-11-34-26(31)23(16)22)28-21(29)5-3-4-6-27/h7-10,16,22-24,30H,3-6,11-12,27H2,1-2H3,(H,28,29)/t16-,22?,23-,24+/m0/s1
InChIKeyWOOAIMIZJVYCSO-IESMXXSNSA-N
XLogP2.36
TPSA138.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]propanamide
CID 70920112
N-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(8-aminooctylamino)pentanamide
CID 58349561
N-[(5S,5aS,8aS)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-[4-(3-aminopropylamino)butylamino]acetamide
CID 59566134
N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]acetamide
CID 10433409
1-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(8-aminooctyl)urea
CID 58349544
N-[(5S,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[2-(diethylamino)ethylamino]propanamide
CID 143943770
N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(4-aminobutylamino)pentanamide
CID 46178884
(5R,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 14768893
N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-N'-hydroxyoctanediamide
CID 72696335
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(propan-2-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 10003420
1-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[13-(3-aminopropylamino)tridecyl]urea
CID 58349509
5-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenoxy]-N-hydroxypentanamide
CID 72696467

Frequently Asked Questions

What is the IUPAC name of N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide?
The IUPAC name of N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide (CID 58349530) is N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide.
What is the SMILES notation for N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide?
The canonical SMILES for N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide is COc1cc(C2c3cc4c(cc3[C@@H](NC(=O)CCCCN)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide?
The InChIKey is WOOAIMIZJVYCSO-IESMXXSNSA-N. The full InChI is InChI=1S/C26H30N2O8/c1-32-19-7-13(8-20(33-2)25(19)30)22-14-9-17-18(36-12-35-17)10-15(14)24(16-11-34-26(31)23(16)22)28-21(29)5-3-4-6-27/h7-10,16,22-24,30H,3-6,11-12,27H2,1-2H3,(H,28,29)/t16-,22?,23-,24+/m0/s1.
What are the key properties of N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide?
N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide has a molecular weight of 498.53 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide is sourced from PubChem (CID 58349530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).