methyl 3,7-dihydroxy-8-[4-hydroxy-6-(2-methoxy-2-oxoethyl)-5-methyloxan-2-yl]-4-methylnonanoate

C20H36O8 — CID 588787

IUPACmethyl 3,7-dihydroxy-8-[4-hydroxy-6-(2-methoxy-2-oxoethyl)-5-methyloxan-2-yl]-4-methylnonanoate
SMILESCOC(=O)CC(O)C(C)CCC(O)C(C)C1CC(O)C(C)C(CC(=O)OC)O1
InChIInChI=1S/C20H36O8/c1-11(15(22)9-19(24)26-4)6-7-14(21)12(2)17-8-16(23)13(3)18(28-17)10-20(25)27-5/h11-18,21-23H,6-10H2,1-5H3
InChIKeyIWTAVKVLMUFODT-UHFFFAOYSA-N
MW404.50 g/mol
LogP1.04
Rot. Bonds10

About methyl 3,7-dihydroxy-8-[4-hydroxy-6-(2-methoxy-2-oxoethyl)-5-methyloxan-2-yl]-4-methylnonanoate

methyl 3,7-dihydroxy-8-[4-hydroxy-6-(2-methoxy-2-oxoethyl)-5-methyloxan-2-yl]-4-methylnonanoate (PubChem CID 588787) has the molecular formula C20H36O8 and a molecular weight of 404.50 g/mol. Its IUPAC name is methyl 3,7-dihydroxy-8-[4-hydroxy-6-(2-methoxy-2-oxoethyl)-5-methyloxan-2-yl]-4-methylnonanoate.

Molecular Properties

Compound Namemethyl 3,7-dihydroxy-8-[4-hydroxy-6-(2-methoxy-2-oxoethyl)-5-methyloxan-2-yl]-4-methylnonanoate
PubChem CID588787
Molecular FormulaC20H36O8
Molecular Weight404.50 g/mol
Exact Mass404.24
IUPAC Namemethyl 3,7-dihydroxy-8-[4-hydroxy-6-(2-methoxy-2-oxoethyl)-5-methyloxan-2-yl]-4-methylnonanoate
SMILESCOC(=O)CC(O)C(C)CCC(O)C(C)C1CC(O)C(C)C(CC(=O)OC)O1
InChIInChI=1S/C20H36O8/c1-11(15(22)9-19(24)26-4)6-7-14(21)12(2)17-8-16(23)13(3)18(28-17)10-20(25)27-5/h11-18,21-23H,6-10H2,1-5H3
InChIKeyIWTAVKVLMUFODT-UHFFFAOYSA-N
XLogP1.04
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 3,7-dihydroxy-8-[4-hydroxy-6-(2-methoxy-2-oxoethyl)-5-methyloxan-2-yl]-4-methylnonanoate with MolForge

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Related Compounds

(-)-6-Deoxyerythronolide B
CID 121904
(-)-Erythronolide B
CID 441113
13-Deethyl-6,12-dideoxy-13-methylerythronolide A
CID 193898
Caylobolide A
CID 11093906
Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one
CID 131751120
(4R,5R)-4-hydroxy-5-tetradecyloxan-2-one
CID 44401894
Bourgeanic acid
CID 10905154
[(2S,3R,4R,5R,6R)-2-ethyl-2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-4-yl] (2S,3S,4R)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate
CID 21601898
3-Hexyl-4-((R)-2-hydroxytridecyl)-2-oxetanone, (3S,4S)-
CID 10428248
(3S,4S,6R)-3-Hexyltetrahydro-4-hydroxy-6-undecyl-2H-pyran-2-one
CID 11013671
Orlistat (m3)
CID 14607538
(4R,5S)-4-hydroxy-5-tetradecyloxan-2-one
CID 46229556

Frequently Asked Questions

What is the IUPAC name of methyl 3,7-dihydroxy-8-[4-hydroxy-6-(2-methoxy-2-oxoethyl)-5-methyloxan-2-yl]-4-methylnonanoate?
The IUPAC name of methyl 3,7-dihydroxy-8-[4-hydroxy-6-(2-methoxy-2-oxoethyl)-5-methyloxan-2-yl]-4-methylnonanoate (CID 588787) is methyl 3,7-dihydroxy-8-[4-hydroxy-6-(2-methoxy-2-oxoethyl)-5-methyloxan-2-yl]-4-methylnonanoate.
What is the SMILES notation for methyl 3,7-dihydroxy-8-[4-hydroxy-6-(2-methoxy-2-oxoethyl)-5-methyloxan-2-yl]-4-methylnonanoate?
The canonical SMILES for methyl 3,7-dihydroxy-8-[4-hydroxy-6-(2-methoxy-2-oxoethyl)-5-methyloxan-2-yl]-4-methylnonanoate is COC(=O)CC(O)C(C)CCC(O)C(C)C1CC(O)C(C)C(CC(=O)OC)O1.
What is the InChIKey of methyl 3,7-dihydroxy-8-[4-hydroxy-6-(2-methoxy-2-oxoethyl)-5-methyloxan-2-yl]-4-methylnonanoate?
The InChIKey is IWTAVKVLMUFODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O8/c1-11(15(22)9-19(24)26-4)6-7-14(21)12(2)17-8-16(23)13(3)18(28-17)10-20(25)27-5/h11-18,21-23H,6-10H2,1-5H3.
What are the key properties of methyl 3,7-dihydroxy-8-[4-hydroxy-6-(2-methoxy-2-oxoethyl)-5-methyloxan-2-yl]-4-methylnonanoate?
methyl 3,7-dihydroxy-8-[4-hydroxy-6-(2-methoxy-2-oxoethyl)-5-methyloxan-2-yl]-4-methylnonanoate has a molecular weight of 404.50 g/mol, XLogP of 1.04, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,7-dihydroxy-8-[4-hydroxy-6-(2-methoxy-2-oxoethyl)-5-methyloxan-2-yl]-4-methylnonanoate is sourced from PubChem (CID 588787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).