[10-(4-butan-2-yl-3,6-dimethyloxan-2-yl)oxy-2-ethyl-5-formyl-3,5,7,9,11,13-hexamethyl-4-(3-methyloctan-2-yl)-12,14-dioxo-oxacyclotetradec-3-yl] acetate

C44H78O8 — CID 91217736

IUPAC[10-(4-butan-2-yl-3,6-dimethyloxan-2-yl)oxy-2-ethyl-5-formyl-3,5,7,9,11,13-hexamethyl-4-(3-methyloctan-2-yl)-12,14-dioxo-oxacyclotetradec-3-yl] acetate
SMILESCCCCCC(C)C(C)C1C(C)(C=O)CC(C)CC(C)C(OC2OC(C)CC(C(C)CC)C2C)C(C)C(=O)C(C)C(=O)OC(CC)C1(C)OC(C)=O
InChIInChI=1S/C44H78O8/c1-16-19-20-21-28(6)31(9)40-43(14,25-45)24-26(4)22-29(7)39(51-42-32(10)36(27(5)17-2)23-30(8)49-42)33(11)38(47)34(12)41(48)50-37(18-3)44(40,15)52-35(13)46/h25-34,36-37,39-40,42H,16-24H2,1-15H3
InChIKeyXCMWAUGEJVZSQG-UHFFFAOYSA-N
MW735.10 g/mol
LogP10.03
Rot. Bonds13

About [10-(4-butan-2-yl-3,6-dimethyloxan-2-yl)oxy-2-ethyl-5-formyl-3,5,7,9,11,13-hexamethyl-4-(3-methyloctan-2-yl)-12,14-dioxo-oxacyclotetradec-3-yl] acetate

[10-(4-butan-2-yl-3,6-dimethyloxan-2-yl)oxy-2-ethyl-5-formyl-3,5,7,9,11,13-hexamethyl-4-(3-methyloctan-2-yl)-12,14-dioxo-oxacyclotetradec-3-yl] acetate (PubChem CID 91217736) has the molecular formula C44H78O8 and a molecular weight of 735.10 g/mol. Its IUPAC name is [10-(4-butan-2-yl-3,6-dimethyloxan-2-yl)oxy-2-ethyl-5-formyl-3,5,7,9,11,13-hexamethyl-4-(3-methyloctan-2-yl)-12,14-dioxo-oxacyclotetradec-3-yl] acetate.

Molecular Properties

Compound Name[10-(4-butan-2-yl-3,6-dimethyloxan-2-yl)oxy-2-ethyl-5-formyl-3,5,7,9,11,13-hexamethyl-4-(3-methyloctan-2-yl)-12,14-dioxo-oxacyclotetradec-3-yl] acetate
PubChem CID91217736
Molecular FormulaC44H78O8
Molecular Weight735.10 g/mol
Exact Mass734.57
IUPAC Name[10-(4-butan-2-yl-3,6-dimethyloxan-2-yl)oxy-2-ethyl-5-formyl-3,5,7,9,11,13-hexamethyl-4-(3-methyloctan-2-yl)-12,14-dioxo-oxacyclotetradec-3-yl] acetate
SMILESCCCCCC(C)C(C)C1C(C)(C=O)CC(C)CC(C)C(OC2OC(C)CC(C(C)CC)C2C)C(C)C(=O)C(C)C(=O)OC(CC)C1(C)OC(C)=O
InChIInChI=1S/C44H78O8/c1-16-19-20-21-28(6)31(9)40-43(14,25-45)24-26(4)22-29(7)39(51-42-32(10)36(27(5)17-2)23-30(8)49-42)33(11)38(47)34(12)41(48)50-37(18-3)44(40,15)52-35(13)46/h25-34,36-37,39-40,42H,16-24H2,1-15H3
InChIKeyXCMWAUGEJVZSQG-UHFFFAOYSA-N
XLogP10.03
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.10
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [10-(4-butan-2-yl-3,6-dimethyloxan-2-yl)oxy-2-ethyl-5-formyl-3,5,7,9,11,13-hexamethyl-4-(3-methyloctan-2-yl)-12,14-dioxo-oxacyclotetradec-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

2-Methyl-3-oxo-5-(tetrahydropyran-2-yloxymethyl)tetradecan-5-olide
CID 57018391
dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 10938979
dimethyl 2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 11059138
dimethyl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 101187464
dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134833645
dimethyl 2-[(2S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134833757
dipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134937951
Ethyl 1-((1r,4r,5s)-7,8-dioxaspiro[bicyclo[3.2.1]-octan-2,2'-[1,3]dioxolan]-4-yl)-2-oxocyclododecanecarboxylate
CID 154926515
3-(7-Methylnonan-4-yl)-6-(oxan-2-yloxymethyl)oxane-2,4-dione
CID 57241049
[(2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4-dihydroxy-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-3-yl]methyl acetate
CID 59078347
(3R,4S,5S,6R,9R,11R,12R,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11,12-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
CID 59078374
[(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate
CID 59078380

Frequently Asked Questions

What is the IUPAC name of [10-(4-butan-2-yl-3,6-dimethyloxan-2-yl)oxy-2-ethyl-5-formyl-3,5,7,9,11,13-hexamethyl-4-(3-methyloctan-2-yl)-12,14-dioxo-oxacyclotetradec-3-yl] acetate?
The IUPAC name of [10-(4-butan-2-yl-3,6-dimethyloxan-2-yl)oxy-2-ethyl-5-formyl-3,5,7,9,11,13-hexamethyl-4-(3-methyloctan-2-yl)-12,14-dioxo-oxacyclotetradec-3-yl] acetate (CID 91217736) is [10-(4-butan-2-yl-3,6-dimethyloxan-2-yl)oxy-2-ethyl-5-formyl-3,5,7,9,11,13-hexamethyl-4-(3-methyloctan-2-yl)-12,14-dioxo-oxacyclotetradec-3-yl] acetate.
What is the SMILES notation for [10-(4-butan-2-yl-3,6-dimethyloxan-2-yl)oxy-2-ethyl-5-formyl-3,5,7,9,11,13-hexamethyl-4-(3-methyloctan-2-yl)-12,14-dioxo-oxacyclotetradec-3-yl] acetate?
The canonical SMILES for [10-(4-butan-2-yl-3,6-dimethyloxan-2-yl)oxy-2-ethyl-5-formyl-3,5,7,9,11,13-hexamethyl-4-(3-methyloctan-2-yl)-12,14-dioxo-oxacyclotetradec-3-yl] acetate is CCCCCC(C)C(C)C1C(C)(C=O)CC(C)CC(C)C(OC2OC(C)CC(C(C)CC)C2C)C(C)C(=O)C(C)C(=O)OC(CC)C1(C)OC(C)=O.
What is the InChIKey of [10-(4-butan-2-yl-3,6-dimethyloxan-2-yl)oxy-2-ethyl-5-formyl-3,5,7,9,11,13-hexamethyl-4-(3-methyloctan-2-yl)-12,14-dioxo-oxacyclotetradec-3-yl] acetate?
The InChIKey is XCMWAUGEJVZSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78O8/c1-16-19-20-21-28(6)31(9)40-43(14,25-45)24-26(4)22-29(7)39(51-42-32(10)36(27(5)17-2)23-30(8)49-42)33(11)38(47)34(12)41(48)50-37(18-3)44(40,15)52-35(13)46/h25-34,36-37,39-40,42H,16-24H2,1-15H3.
What are the key properties of [10-(4-butan-2-yl-3,6-dimethyloxan-2-yl)oxy-2-ethyl-5-formyl-3,5,7,9,11,13-hexamethyl-4-(3-methyloctan-2-yl)-12,14-dioxo-oxacyclotetradec-3-yl] acetate?
[10-(4-butan-2-yl-3,6-dimethyloxan-2-yl)oxy-2-ethyl-5-formyl-3,5,7,9,11,13-hexamethyl-4-(3-methyloctan-2-yl)-12,14-dioxo-oxacyclotetradec-3-yl] acetate has a molecular weight of 735.10 g/mol, XLogP of 10.03, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(4-butan-2-yl-3,6-dimethyloxan-2-yl)oxy-2-ethyl-5-formyl-3,5,7,9,11,13-hexamethyl-4-(3-methyloctan-2-yl)-12,14-dioxo-oxacyclotetradec-3-yl] acetate is sourced from PubChem (CID 91217736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).