methyl (4R,7S,8S)-4,8-dimethyl-2,7-bis(oxan-2-yloxy)-3,9-dioxodecanoate

C23H38O8 — CID 11453532

IUPACmethyl (4R,7S,8S)-4,8-dimethyl-2,7-bis(oxan-2-yloxy)-3,9-dioxodecanoate
SMILESCOC(=O)C(OC1CCCCO1)C(=O)[C@H](C)CC[C@H](OC1CCCCO1)[C@H](C)C(C)=O
InChIInChI=1S/C23H38O8/c1-15(21(25)22(23(26)27-4)31-20-10-6-8-14-29-20)11-12-18(16(2)17(3)24)30-19-9-5-7-13-28-19/h15-16,18-20,22H,5-14H2,1-4H3/t15-,16-,18+,19?,20?,22?/m1/s1
InChIKeyOSXWUIVWIWXOQY-AWHFWNCASA-N
MW442.55 g/mol
LogP3.19
Rot. Bonds12

About methyl (4R,7S,8S)-4,8-dimethyl-2,7-bis(oxan-2-yloxy)-3,9-dioxodecanoate

methyl (4R,7S,8S)-4,8-dimethyl-2,7-bis(oxan-2-yloxy)-3,9-dioxodecanoate (PubChem CID 11453532) has the molecular formula C23H38O8 and a molecular weight of 442.55 g/mol. Its IUPAC name is methyl (4R,7S,8S)-4,8-dimethyl-2,7-bis(oxan-2-yloxy)-3,9-dioxodecanoate.

Molecular Properties

Compound Namemethyl (4R,7S,8S)-4,8-dimethyl-2,7-bis(oxan-2-yloxy)-3,9-dioxodecanoate
PubChem CID11453532
Molecular FormulaC23H38O8
Molecular Weight442.55 g/mol
Exact Mass442.26
IUPAC Namemethyl (4R,7S,8S)-4,8-dimethyl-2,7-bis(oxan-2-yloxy)-3,9-dioxodecanoate
SMILESCOC(=O)C(OC1CCCCO1)C(=O)[C@H](C)CC[C@H](OC1CCCCO1)[C@H](C)C(C)=O
InChIInChI=1S/C23H38O8/c1-15(21(25)22(23(26)27-4)31-20-10-6-8-14-29-20)11-12-18(16(2)17(3)24)30-19-9-5-7-13-28-19/h15-16,18-20,22H,5-14H2,1-4H3/t15-,16-,18+,19?,20?,22?/m1/s1
InChIKeyOSXWUIVWIWXOQY-AWHFWNCASA-N
XLogP3.19
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R,6R)-6-{[(3R,4S,5R,6S,7S,9S,11R,12S,13S,14R)-12-(acetyloxy)-9-hydroxy-14-[(2R,3R)-3-hydroxybutan-2-yl]-6-{[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxooxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-yl acetate (non-preferred name)
CID 52945232
12-[(3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid
CID 53649639
12-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid
CID 53649640
2-Methyl-3-oxo-5-(tetrahydropyran-2-yloxymethyl)tetradecan-5-olide
CID 57018391
[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate
CID 90875905
[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (5R)-5-hydroxy-2-[(1R)-1-hydroxydodecyl]-3-oxohexadecanoate
CID 91565327
dimethyl (2R,3R)-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-[[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl]butanedioate
CID 102212945
(2s,4As,18as)-2,3,3-trimethoxyhexadecahydro-pyrano[2,3-c]oxacyclohexadecine-5,16-dione
CID 129758447
Methyl cyclohexylcarbonyl-beta-d-glucuronide, triacetate
CID 557805
(3S, 4S, 6R) tetrahydro-3-hexyl-4-[(tetrahydro-2H-pyran-2-yl)oxy]-6-undecyl-2H-pyran-2-one
CID 11015653
2-Hexyl-3-oxo-5-[(tetrahydro-2H-pyran-2-yl)oxy]-hexadecanoic Acid Methyl Ester(Mixture of Diastereomers)
CID 21763935
3-Hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one
CID 22463410

Frequently Asked Questions

What is the IUPAC name of methyl (4R,7S,8S)-4,8-dimethyl-2,7-bis(oxan-2-yloxy)-3,9-dioxodecanoate?
The IUPAC name of methyl (4R,7S,8S)-4,8-dimethyl-2,7-bis(oxan-2-yloxy)-3,9-dioxodecanoate (CID 11453532) is methyl (4R,7S,8S)-4,8-dimethyl-2,7-bis(oxan-2-yloxy)-3,9-dioxodecanoate.
What is the SMILES notation for methyl (4R,7S,8S)-4,8-dimethyl-2,7-bis(oxan-2-yloxy)-3,9-dioxodecanoate?
The canonical SMILES for methyl (4R,7S,8S)-4,8-dimethyl-2,7-bis(oxan-2-yloxy)-3,9-dioxodecanoate is COC(=O)C(OC1CCCCO1)C(=O)[C@H](C)CC[C@H](OC1CCCCO1)[C@H](C)C(C)=O.
What is the InChIKey of methyl (4R,7S,8S)-4,8-dimethyl-2,7-bis(oxan-2-yloxy)-3,9-dioxodecanoate?
The InChIKey is OSXWUIVWIWXOQY-AWHFWNCASA-N. The full InChI is InChI=1S/C23H38O8/c1-15(21(25)22(23(26)27-4)31-20-10-6-8-14-29-20)11-12-18(16(2)17(3)24)30-19-9-5-7-13-28-19/h15-16,18-20,22H,5-14H2,1-4H3/t15-,16-,18+,19?,20?,22?/m1/s1.
What are the key properties of methyl (4R,7S,8S)-4,8-dimethyl-2,7-bis(oxan-2-yloxy)-3,9-dioxodecanoate?
methyl (4R,7S,8S)-4,8-dimethyl-2,7-bis(oxan-2-yloxy)-3,9-dioxodecanoate has a molecular weight of 442.55 g/mol, XLogP of 3.19, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,7S,8S)-4,8-dimethyl-2,7-bis(oxan-2-yloxy)-3,9-dioxodecanoate is sourced from PubChem (CID 11453532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).