(5R,8E,11S)-5-(methoxymethoxy)-11-[(3R)-3-(methoxymethoxy)-3-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]propyl]-1-oxacycloundec-8-en-2-one

C38H70O9 — CID 11714479

IUPAC(5R,8E,11S)-5-(methoxymethoxy)-11-[(3R)-3-(methoxymethoxy)-3-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]propyl]-1-oxacycloundec-8-en-2-one
SMILESCCCCCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@@H](CC[C@H]2C/C=C/CC[C@@H](OCOC)CCC(=O)O2)OCOC)O1
InChIInChI=1S/C38H70O9/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-34(44-30-41-3)36-26-27-37(47-36)35(45-31-42-4)25-23-33-21-18-16-17-20-32(43-29-40-2)24-28-38(39)46-33/h16,18,32-37H,5-15,17,19-31H2,1-4H3/b18-16+/t32-,33-,34+,35-,36-,37-/m1/s1
InChIKeyACHDFOAGQSDEEZ-IEEXSKKFSA-N
MW670.97 g/mol
LogP8.80
Rot. Bonds27

About (5R,8E,11S)-5-(methoxymethoxy)-11-[(3R)-3-(methoxymethoxy)-3-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]propyl]-1-oxacycloundec-8-en-2-one

(5R,8E,11S)-5-(methoxymethoxy)-11-[(3R)-3-(methoxymethoxy)-3-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]propyl]-1-oxacycloundec-8-en-2-one (PubChem CID 11714479) has the molecular formula C38H70O9 and a molecular weight of 670.97 g/mol. Its IUPAC name is (5R,8E,11S)-5-(methoxymethoxy)-11-[(3R)-3-(methoxymethoxy)-3-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]propyl]-1-oxacycloundec-8-en-2-one.

Molecular Properties

Compound Name(5R,8E,11S)-5-(methoxymethoxy)-11-[(3R)-3-(methoxymethoxy)-3-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]propyl]-1-oxacycloundec-8-en-2-one
PubChem CID11714479
Molecular FormulaC38H70O9
Molecular Weight670.97 g/mol
Exact Mass670.50
IUPAC Name(5R,8E,11S)-5-(methoxymethoxy)-11-[(3R)-3-(methoxymethoxy)-3-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]propyl]-1-oxacycloundec-8-en-2-one
SMILESCCCCCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@@H](CC[C@H]2C/C=C/CC[C@@H](OCOC)CCC(=O)O2)OCOC)O1
InChIInChI=1S/C38H70O9/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-34(44-30-41-3)36-26-27-37(47-36)35(45-31-42-4)25-23-33-21-18-16-17-20-32(43-29-40-2)24-28-38(39)46-33/h16,18,32-37H,5-15,17,19-31H2,1-4H3/b18-16+/t32-,33-,34+,35-,36-,37-/m1/s1
InChIKeyACHDFOAGQSDEEZ-IEEXSKKFSA-N
XLogP8.80
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.97
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 11199976
(2R,5R)-2-[(1R)-1-(methoxymethoxy)undecyl]-5-[(2R,5S)-5-methyloxolan-2-yl]oxolane
CID 89207909
(4Z)-2-butyl-2,3,6,7-tetrahydrooxocin-8-one
CID 101251171
(10Z,23E)-13,26-dihexyl-1,14-dioxacyclohexacosa-10,23-diene-2,15-dione
CID 177457113
(5S)-3-[(8S,13R)-8,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-4-hydroxy-5-methyloxolan-2-one
CID 10652787
1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]heptan-4-ol
CID 89207908
(1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol
CID 10917907
4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol
CID 100939734
[(1R)-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pent-4-ynyl] benzoate
CID 10006193
(4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide
CID 11684536
2-[1-(methoxymethoxy)undecyl]oxolane
CID 87669321
(2S,4Z,7R)-2-[(1S)-1-(2-methoxyethoxymethoxy)heptyl]-6,7-bis(phenylmethoxy)-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 177384739

Frequently Asked Questions

What is the IUPAC name of (5R,8E,11S)-5-(methoxymethoxy)-11-[(3R)-3-(methoxymethoxy)-3-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]propyl]-1-oxacycloundec-8-en-2-one?
The IUPAC name of (5R,8E,11S)-5-(methoxymethoxy)-11-[(3R)-3-(methoxymethoxy)-3-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]propyl]-1-oxacycloundec-8-en-2-one (CID 11714479) is (5R,8E,11S)-5-(methoxymethoxy)-11-[(3R)-3-(methoxymethoxy)-3-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]propyl]-1-oxacycloundec-8-en-2-one.
What is the SMILES notation for (5R,8E,11S)-5-(methoxymethoxy)-11-[(3R)-3-(methoxymethoxy)-3-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]propyl]-1-oxacycloundec-8-en-2-one?
The canonical SMILES for (5R,8E,11S)-5-(methoxymethoxy)-11-[(3R)-3-(methoxymethoxy)-3-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]propyl]-1-oxacycloundec-8-en-2-one is CCCCCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@@H](CC[C@H]2C/C=C/CC[C@@H](OCOC)CCC(=O)O2)OCOC)O1.
What is the InChIKey of (5R,8E,11S)-5-(methoxymethoxy)-11-[(3R)-3-(methoxymethoxy)-3-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]propyl]-1-oxacycloundec-8-en-2-one?
The InChIKey is ACHDFOAGQSDEEZ-IEEXSKKFSA-N. The full InChI is InChI=1S/C38H70O9/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-34(44-30-41-3)36-26-27-37(47-36)35(45-31-42-4)25-23-33-21-18-16-17-20-32(43-29-40-2)24-28-38(39)46-33/h16,18,32-37H,5-15,17,19-31H2,1-4H3/b18-16+/t32-,33-,34+,35-,36-,37-/m1/s1.
What are the key properties of (5R,8E,11S)-5-(methoxymethoxy)-11-[(3R)-3-(methoxymethoxy)-3-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]propyl]-1-oxacycloundec-8-en-2-one?
(5R,8E,11S)-5-(methoxymethoxy)-11-[(3R)-3-(methoxymethoxy)-3-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]propyl]-1-oxacycloundec-8-en-2-one has a molecular weight of 670.97 g/mol, XLogP of 8.80, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8E,11S)-5-(methoxymethoxy)-11-[(3R)-3-(methoxymethoxy)-3-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]propyl]-1-oxacycloundec-8-en-2-one is sourced from PubChem (CID 11714479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).