2-[(Z)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-5-hydroxy-2-methyl-8,9-dihydropyrano[2,3-e]isoindol-7-one

C23H31NO5 — CID 139588711

IUPAC2-[(Z)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-5-hydroxy-2-methyl-8,9-dihydropyrano[2,3-e]isoindol-7-one
SMILESC/C(=C/CCC1(C)C=Cc2c(O)cc3c(c2O1)CNC3=O)CCC(O)C(C)(C)O
InChIInChI=1S/C23H31NO5/c1-14(7-8-19(26)22(2,3)28)6-5-10-23(4)11-9-15-18(25)12-16-17(20(15)29-23)13-24-21(16)27/h6,9,11-12,19,25-26,28H,5,7-8,10,13H2,1-4H3,(H,24,27)/b14-6-
InChIKeyMADUPCCJWORWEI-NSIKDUERSA-N
MW401.50 g/mol
LogP3.44
Rot. Bonds7

About 2-[(Z)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-5-hydroxy-2-methyl-8,9-dihydropyrano[2,3-e]isoindol-7-one

2-[(Z)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-5-hydroxy-2-methyl-8,9-dihydropyrano[2,3-e]isoindol-7-one (PubChem CID 139588711) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is 2-[(Z)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-5-hydroxy-2-methyl-8,9-dihydropyrano[2,3-e]isoindol-7-one.

Molecular Properties

Compound Name2-[(Z)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-5-hydroxy-2-methyl-8,9-dihydropyrano[2,3-e]isoindol-7-one
PubChem CID139588711
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name2-[(Z)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-5-hydroxy-2-methyl-8,9-dihydropyrano[2,3-e]isoindol-7-one
SMILESC/C(=C/CCC1(C)C=Cc2c(O)cc3c(c2O1)CNC3=O)CCC(O)C(C)(C)O
InChIInChI=1S/C23H31NO5/c1-14(7-8-19(26)22(2,3)28)6-5-10-23(4)11-9-15-18(25)12-16-17(20(15)29-23)13-24-21(16)27/h6,9,11-12,19,25-26,28H,5,7-8,10,13H2,1-4H3,(H,24,27)/b14-6-
InChIKeyMADUPCCJWORWEI-NSIKDUERSA-N
XLogP3.44
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(Z)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-5-hydroxy-2-methyl-8,9-dihydropyrano[2,3-e]isoindol-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(7,8-dihydroxy-4,8-dimethylnon-3-enyl)-8-formyl-5-hydroxy-2-methylchromen-7-yl]methyl acetate
CID 163153687
(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-3,4,8,9-tetrahydropyrano[2,3-e]isoindol-7-one
CID 175967874
(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-3,4,8,9-tetrahydropyrano[2,3-e]isoindol-7-one
CID 10249507
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one
CID 135021396
(2R,3R)-2-[(7S)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-3,5-dihydroxy-8-(2-hydroxyethyl)-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one
CID 162875166
(2R)-2-[(3E)-7-hydroxy-4,8-dimethylnona-3,8-dienyl]-2,7-dimethylchromen-5-ol
CID 10043035
2-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-5-methoxy-2,7-dimethylchromen-8-ol
CID 171347162
3-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-6-methylpyran-2-one
CID 163167406
2-[(3E,6E)-8-hydroxy-4,8-dimethylnona-3,6-dienyl]-2,7-dimethylchromen-5-ol
CID 10308835
4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene
CID 162664301
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane
CID 160826547
2,8-dimethyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol
CID 167089283

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-5-hydroxy-2-methyl-8,9-dihydropyrano[2,3-e]isoindol-7-one?
The IUPAC name of 2-[(Z)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-5-hydroxy-2-methyl-8,9-dihydropyrano[2,3-e]isoindol-7-one (CID 139588711) is 2-[(Z)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-5-hydroxy-2-methyl-8,9-dihydropyrano[2,3-e]isoindol-7-one.
What is the SMILES notation for 2-[(Z)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-5-hydroxy-2-methyl-8,9-dihydropyrano[2,3-e]isoindol-7-one?
The canonical SMILES for 2-[(Z)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-5-hydroxy-2-methyl-8,9-dihydropyrano[2,3-e]isoindol-7-one is C/C(=C/CCC1(C)C=Cc2c(O)cc3c(c2O1)CNC3=O)CCC(O)C(C)(C)O.
What is the InChIKey of 2-[(Z)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-5-hydroxy-2-methyl-8,9-dihydropyrano[2,3-e]isoindol-7-one?
The InChIKey is MADUPCCJWORWEI-NSIKDUERSA-N. The full InChI is InChI=1S/C23H31NO5/c1-14(7-8-19(26)22(2,3)28)6-5-10-23(4)11-9-15-18(25)12-16-17(20(15)29-23)13-24-21(16)27/h6,9,11-12,19,25-26,28H,5,7-8,10,13H2,1-4H3,(H,24,27)/b14-6-.
What are the key properties of 2-[(Z)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-5-hydroxy-2-methyl-8,9-dihydropyrano[2,3-e]isoindol-7-one?
2-[(Z)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-5-hydroxy-2-methyl-8,9-dihydropyrano[2,3-e]isoindol-7-one has a molecular weight of 401.50 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-5-hydroxy-2-methyl-8,9-dihydropyrano[2,3-e]isoindol-7-one is sourced from PubChem (CID 139588711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).