[11,12-dihydroxy-3,10-dimethyl-3-(3-methyl-5-oxo-2H-furan-2-yl)-7-oxo-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-8-yl] 2-methylbutanoate

C24H32O9 — CID 162957692

IUPAC[11,12-dihydroxy-3,10-dimethyl-3-(3-methyl-5-oxo-2H-furan-2-yl)-7-oxo-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-8-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C(=O)OC2CC(C)(C3OC(=O)C=C3C)C3C4(O)OCC23C1C(C)C4O
InChIInChI=1S/C24H32O9/c1-6-10(2)19(27)33-16-15-12(4)17(26)24(29)21-22(5,18-11(3)7-14(25)32-18)8-13(31-20(16)28)23(15,21)9-30-24/h7,10,12-13,15-18,21,26,29H,6,8-9H2,1-5H3
InChIKeyJDSMNGUJOKFCLK-UHFFFAOYSA-N
MW464.51 g/mol
LogP1.10
Rot. Bonds4

About [11,12-dihydroxy-3,10-dimethyl-3-(3-methyl-5-oxo-2H-furan-2-yl)-7-oxo-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-8-yl] 2-methylbutanoate

[11,12-dihydroxy-3,10-dimethyl-3-(3-methyl-5-oxo-2H-furan-2-yl)-7-oxo-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-8-yl] 2-methylbutanoate (PubChem CID 162957692) has the molecular formula C24H32O9 and a molecular weight of 464.51 g/mol. Its IUPAC name is [11,12-dihydroxy-3,10-dimethyl-3-(3-methyl-5-oxo-2H-furan-2-yl)-7-oxo-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-8-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[11,12-dihydroxy-3,10-dimethyl-3-(3-methyl-5-oxo-2H-furan-2-yl)-7-oxo-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-8-yl] 2-methylbutanoate
PubChem CID162957692
Molecular FormulaC24H32O9
Molecular Weight464.51 g/mol
Exact Mass464.20
IUPAC Name[11,12-dihydroxy-3,10-dimethyl-3-(3-methyl-5-oxo-2H-furan-2-yl)-7-oxo-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-8-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C(=O)OC2CC(C)(C3OC(=O)C=C3C)C3C4(O)OCC23C1C(C)C4O
InChIInChI=1S/C24H32O9/c1-6-10(2)19(27)33-16-15-12(4)17(26)24(29)21-22(5,18-11(3)7-14(25)32-18)8-13(31-20(16)28)23(15,21)9-30-24/h7,10,12-13,15-18,21,26,29H,6,8-9H2,1-5H3
InChIKeyJDSMNGUJOKFCLK-UHFFFAOYSA-N
XLogP1.10
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [11,12-dihydroxy-3,10-dimethyl-3-(3-methyl-5-oxo-2H-furan-2-yl)-7-oxo-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-8-yl] 2-methylbutanoate with MolForge

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Related Compounds

[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-3-hydroxy-2-methylpropanoate
CID 101152204
[(1S,5R,6R,7S,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] acetate
CID 163319930
2-oxo-2-[[(1R,5R,6R,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl]oxy]acetic acid
CID 59087288
[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate
CID 162974966
[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 2-(dimethylamino)acetate
CID 10412835
[(1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16R,17R)-11,12,16-triacetyloxy-15-hydroxy-9,13,17-trimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate
CID 44559536
(1S,4R,5R,6R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one
CID 76764076
[(1S,5R,6R,11R,13R,17S,18S)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-17-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate
CID 140669394
(1S,4R,5R,6S,7S,8S,11S,13S,16S,17R,18S,19R)-4,5,8,16,17-pentahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one
CID 94843974
(4,5,8,17-tetrahydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) (E)-2-methylbut-2-enoate
CID 5477912
[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate
CID 101152210
[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-4,17-bis(trimethylsilyloxy)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (3S)-3-ethyl-3-hydroxy-4-methylpentanoate
CID 10699730

Frequently Asked Questions

What is the IUPAC name of [11,12-dihydroxy-3,10-dimethyl-3-(3-methyl-5-oxo-2H-furan-2-yl)-7-oxo-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-8-yl] 2-methylbutanoate?
The IUPAC name of [11,12-dihydroxy-3,10-dimethyl-3-(3-methyl-5-oxo-2H-furan-2-yl)-7-oxo-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-8-yl] 2-methylbutanoate (CID 162957692) is [11,12-dihydroxy-3,10-dimethyl-3-(3-methyl-5-oxo-2H-furan-2-yl)-7-oxo-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-8-yl] 2-methylbutanoate.
What is the SMILES notation for [11,12-dihydroxy-3,10-dimethyl-3-(3-methyl-5-oxo-2H-furan-2-yl)-7-oxo-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-8-yl] 2-methylbutanoate?
The canonical SMILES for [11,12-dihydroxy-3,10-dimethyl-3-(3-methyl-5-oxo-2H-furan-2-yl)-7-oxo-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-8-yl] 2-methylbutanoate is CCC(C)C(=O)OC1C(=O)OC2CC(C)(C3OC(=O)C=C3C)C3C4(O)OCC23C1C(C)C4O.
What is the InChIKey of [11,12-dihydroxy-3,10-dimethyl-3-(3-methyl-5-oxo-2H-furan-2-yl)-7-oxo-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-8-yl] 2-methylbutanoate?
The InChIKey is JDSMNGUJOKFCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O9/c1-6-10(2)19(27)33-16-15-12(4)17(26)24(29)21-22(5,18-11(3)7-14(25)32-18)8-13(31-20(16)28)23(15,21)9-30-24/h7,10,12-13,15-18,21,26,29H,6,8-9H2,1-5H3.
What are the key properties of [11,12-dihydroxy-3,10-dimethyl-3-(3-methyl-5-oxo-2H-furan-2-yl)-7-oxo-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-8-yl] 2-methylbutanoate?
[11,12-dihydroxy-3,10-dimethyl-3-(3-methyl-5-oxo-2H-furan-2-yl)-7-oxo-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-8-yl] 2-methylbutanoate has a molecular weight of 464.51 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [11,12-dihydroxy-3,10-dimethyl-3-(3-methyl-5-oxo-2H-furan-2-yl)-7-oxo-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-8-yl] 2-methylbutanoate is sourced from PubChem (CID 162957692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).