[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(5-hydroxy-3-methylpent-3-enyl)-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate

C26H40O9 — CID 78088311

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(5-hydroxy-3-methylpent-3-enyl)-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate
SMILESCC(=CCO)CCC1C(C)=CC(=O)C2C(C)(C(=O)OC3OC(CO)C(O)C(O)C3O)CCCC12C
InChIInChI=1S/C26H40O9/c1-14(8-11-27)6-7-16-15(2)12-17(29)22-25(16,3)9-5-10-26(22,4)24(33)35-23-21(32)20(31)19(30)18(13-28)34-23/h8,12,16,18-23,27-28,30-32H,5-7,9-11,13H2,1-4H3
InChIKeyMEGRIMGGYRENMF-UHFFFAOYSA-N
MW496.60 g/mol
LogP1.01
Rot. Bonds7

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(5-hydroxy-3-methylpent-3-enyl)-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(5-hydroxy-3-methylpent-3-enyl)-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate (PubChem CID 78088311) has the molecular formula C26H40O9 and a molecular weight of 496.60 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(5-hydroxy-3-methylpent-3-enyl)-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(5-hydroxy-3-methylpent-3-enyl)-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate
PubChem CID78088311
Molecular FormulaC26H40O9
Molecular Weight496.60 g/mol
Exact Mass496.27
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(5-hydroxy-3-methylpent-3-enyl)-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate
SMILESCC(=CCO)CCC1C(C)=CC(=O)C2C(C)(C(=O)OC3OC(CO)C(O)C(O)C3O)CCCC12C
InChIInChI=1S/C26H40O9/c1-14(8-11-27)6-7-16-15(2)12-17(29)22-25(16,3)9-5-10-26(22,4)24(33)35-23-21(32)20(31)19(30)18(13-28)34-23/h8,12,16,18-23,27-28,30-32H,5-7,9-11,13H2,1-4H3
InChIKeyMEGRIMGGYRENMF-UHFFFAOYSA-N
XLogP1.01
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 162871524
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 51136551
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-oxo-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 102528297
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4R,5S,9R,10S,13S)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 91884816
[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-[(3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 118584452
(4S,4aR,8aS)-3,4a,8,8-tetramethyl-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
CID 13392640
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 163183958
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10S,12R,13R,15R)-12,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 162995422
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 163036937
(2R,3S,4S,5S,6R)-2-[[(2R,4S,4aS,7S,8aR)-7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 95224913
[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,9S,13S)-13-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 158573158
(1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,6-trimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 162666274

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(5-hydroxy-3-methylpent-3-enyl)-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(5-hydroxy-3-methylpent-3-enyl)-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate (CID 78088311) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(5-hydroxy-3-methylpent-3-enyl)-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(5-hydroxy-3-methylpent-3-enyl)-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(5-hydroxy-3-methylpent-3-enyl)-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate is CC(=CCO)CCC1C(C)=CC(=O)C2C(C)(C(=O)OC3OC(CO)C(O)C(O)C3O)CCCC12C.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(5-hydroxy-3-methylpent-3-enyl)-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The InChIKey is MEGRIMGGYRENMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O9/c1-14(8-11-27)6-7-16-15(2)12-17(29)22-25(16,3)9-5-10-26(22,4)24(33)35-23-21(32)20(31)19(30)18(13-28)34-23/h8,12,16,18-23,27-28,30-32H,5-7,9-11,13H2,1-4H3.
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(5-hydroxy-3-methylpent-3-enyl)-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(5-hydroxy-3-methylpent-3-enyl)-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate has a molecular weight of 496.60 g/mol, XLogP of 1.01, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(5-hydroxy-3-methylpent-3-enyl)-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 78088311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).