2-[[9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-3,5-dihydroxy-6-(methoxymethyl)oxan-4-one

C28H44O9 — CID 163003613

IUPAC2-[[9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-3,5-dihydroxy-6-(methoxymethyl)oxan-4-one
SMILESCOCC1OC(OC2C3=C(C(C)C)CCC3(C)C=C3C(CCC3(O)COC)C(C)C2O)C(O)C(=O)C1O
InChIInChI=1S/C28H44O9/c1-14(2)16-7-9-27(4)11-18-17(8-10-28(18,33)13-35-6)15(3)21(29)25(20(16)27)37-26-24(32)23(31)22(30)19(36-26)12-34-5/h11,14-15,17,19,21-22,24-26,29-30,32-33H,7-10,12-13H2,1-6H3
InChIKeyHNISEYOGFZJTTE-UHFFFAOYSA-N
MW524.65 g/mol
LogP1.51
Rot. Bonds7

About 2-[[9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-3,5-dihydroxy-6-(methoxymethyl)oxan-4-one

2-[[9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-3,5-dihydroxy-6-(methoxymethyl)oxan-4-one (PubChem CID 163003613) has the molecular formula C28H44O9 and a molecular weight of 524.65 g/mol. Its IUPAC name is 2-[[9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-3,5-dihydroxy-6-(methoxymethyl)oxan-4-one.

Molecular Properties

Compound Name2-[[9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-3,5-dihydroxy-6-(methoxymethyl)oxan-4-one
PubChem CID163003613
Molecular FormulaC28H44O9
Molecular Weight524.65 g/mol
Exact Mass524.30
IUPAC Name2-[[9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-3,5-dihydroxy-6-(methoxymethyl)oxan-4-one
SMILESCOCC1OC(OC2C3=C(C(C)C)CCC3(C)C=C3C(CCC3(O)COC)C(C)C2O)C(O)C(=O)C1O
InChIInChI=1S/C28H44O9/c1-14(2)16-7-9-27(4)11-18-17(8-10-28(18,33)13-35-6)15(3)21(29)25(20(16)27)37-26-24(32)23(31)22(30)19(36-26)12-34-5/h11,14-15,17,19,21-22,24-26,29-30,32-33H,7-10,12-13H2,1-6H3
InChIKeyHNISEYOGFZJTTE-UHFFFAOYSA-N
XLogP1.51
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.65
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-3,5-dihydroxy-6-(methoxymethyl)oxan-4-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-[[(3R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-[(2S)-1-hydroxy-2-[(2R)-oxiran-2-yl]propan-2-yl]oxy-6-(methoxymethyl)oxane-3,4-diol
CID 162947662
(2S,3R,4S,5S,6R)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71306453
(4aR,6S,7R,8R,8aS)-6-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 101410224
[(1R,2E,4R,7S,8R,9R,10R)-9,10-dihydroxy-1,4,8-trimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-2,11-dienyl]sulfanyl-methylsulfanylmethanone
CID 10938501
2-[[(1E,8R,11S,14S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]oxane-3,4,5-triol
CID 143613329
(1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one
CID 170982215
(2S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol
CID 89424169
N-[[3,4,5-trihydroxy-6-[[(1E,8R,12S,15S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-15-(methoxymethyl)-3,11-dimethyl-8-tricyclo[10.3.0.03,7]pentadeca-1,6-dienyl]oxy]oxan-2-yl]methyl]benzamide
CID 143613332
(1R,3S,4R,7S,8R,9R,10R)-10-[[(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-4-yl]oxy]-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-11-ene-4,9-diol
CID 57345898
(1E,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
CID 132966787
(2S,3R,4S,5S,6R)-2-[[(3R,4S,8R,9R,10R,11S,14S)-6-[(2R)-1-fluoropropan-2-yl]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol
CID 177444139
[(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-[(2S)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
CID 91305733

Frequently Asked Questions

What is the IUPAC name of 2-[[9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-3,5-dihydroxy-6-(methoxymethyl)oxan-4-one?
The IUPAC name of 2-[[9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-3,5-dihydroxy-6-(methoxymethyl)oxan-4-one (CID 163003613) is 2-[[9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-3,5-dihydroxy-6-(methoxymethyl)oxan-4-one.
What is the SMILES notation for 2-[[9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-3,5-dihydroxy-6-(methoxymethyl)oxan-4-one?
The canonical SMILES for 2-[[9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-3,5-dihydroxy-6-(methoxymethyl)oxan-4-one is COCC1OC(OC2C3=C(C(C)C)CCC3(C)C=C3C(CCC3(O)COC)C(C)C2O)C(O)C(=O)C1O.
What is the InChIKey of 2-[[9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-3,5-dihydroxy-6-(methoxymethyl)oxan-4-one?
The InChIKey is HNISEYOGFZJTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O9/c1-14(2)16-7-9-27(4)11-18-17(8-10-28(18,33)13-35-6)15(3)21(29)25(20(16)27)37-26-24(32)23(31)22(30)19(36-26)12-34-5/h11,14-15,17,19,21-22,24-26,29-30,32-33H,7-10,12-13H2,1-6H3.
What are the key properties of 2-[[9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-3,5-dihydroxy-6-(methoxymethyl)oxan-4-one?
2-[[9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-3,5-dihydroxy-6-(methoxymethyl)oxan-4-one has a molecular weight of 524.65 g/mol, XLogP of 1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-3,5-dihydroxy-6-(methoxymethyl)oxan-4-one is sourced from PubChem (CID 163003613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).