(2S)-4-[(2R,13R)-2,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

C43H78O10 — CID 10327756

IUPAC(2S)-4-[(2R,13R)-2,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@H](CC3=C[C@H](C)OC3=O)OCOC)OCOC)O2)O1
InChIInChI=1S/C43H78O10/c1-6-7-8-9-10-14-17-20-23-37(49-32-46-4)39-25-27-41(52-39)42-28-26-40(53-42)38(50-33-47-5)24-21-18-15-12-11-13-16-19-22-36(48-31-45-3)30-35-29-34(2)51-43(35)44/h29,34,36-42H,6-28,30-33H2,1-5H3/t34-,36+,37-,38+,39+,40+,41+,42+/m0/s1
InChIKeyPQEMMDRJFXPDJM-RUIGJDMPSA-N
MW755.09 g/mol
LogP9.74
Rot. Bonds34

About (2S)-4-[(2R,13R)-2,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R,13R)-2,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one (PubChem CID 10327756) has the molecular formula C43H78O10 and a molecular weight of 755.09 g/mol. Its IUPAC name is (2S)-4-[(2R,13R)-2,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(2R,13R)-2,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
PubChem CID10327756
Molecular FormulaC43H78O10
Molecular Weight755.09 g/mol
Exact Mass754.56
IUPAC Name(2S)-4-[(2R,13R)-2,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@H](CC3=C[C@H](C)OC3=O)OCOC)OCOC)O2)O1
InChIInChI=1S/C43H78O10/c1-6-7-8-9-10-14-17-20-23-37(49-32-46-4)39-25-27-41(52-39)42-28-26-40(53-42)38(50-33-47-5)24-21-18-15-12-11-13-16-19-22-36(48-31-45-3)30-35-29-34(2)51-43(35)44/h29,34,36-42H,6-28,30-33H2,1-5H3/t34-,36+,37-,38+,39+,40+,41+,42+/m0/s1
InChIKeyPQEMMDRJFXPDJM-RUIGJDMPSA-N
XLogP9.74
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.09
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-4-[(2R,13R)-2,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one with MolForge

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Related Compounds

Rolliniastatin-1
CID 9960732
Asimicin
CID 46931063
Rolliniastatin-2
CID 5319146
Annoglaucin
CID 393475
3-{2,11-Dihydroxy-11-[5''-(1-hydroxy-undecyl)-octahydro-[2,2'']bifuranyl-5-yl]-undecyl}-5-methyl-5H-furan-2-one(Rollimembrin)
CID 9873339
Rollimembrin
CID 44559069
4-[(12R)-2,12-dihydroxy-12-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one
CID 46905041
2-methyl-4-[2,8,11-trihydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl]-2H-furan-5-one
CID 357928
Bullatalicin
CID 132942
Bullatacin
CID 11124994
4-Hydroxy-25-desoxyneorollinicin
CID 130056
Rollidecin A
CID 5116866

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R,13R)-2,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(2R,13R)-2,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one (CID 10327756) is (2S)-4-[(2R,13R)-2,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(2R,13R)-2,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(2R,13R)-2,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@H](CC3=C[C@H](C)OC3=O)OCOC)OCOC)O2)O1.
What is the InChIKey of (2S)-4-[(2R,13R)-2,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?
The InChIKey is PQEMMDRJFXPDJM-RUIGJDMPSA-N. The full InChI is InChI=1S/C43H78O10/c1-6-7-8-9-10-14-17-20-23-37(49-32-46-4)39-25-27-41(52-39)42-28-26-40(53-42)38(50-33-47-5)24-21-18-15-12-11-13-16-19-22-36(48-31-45-3)30-35-29-34(2)51-43(35)44/h29,34,36-42H,6-28,30-33H2,1-5H3/t34-,36+,37-,38+,39+,40+,41+,42+/m0/s1.
What are the key properties of (2S)-4-[(2R,13R)-2,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(2R,13R)-2,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 755.09 g/mol, XLogP of 9.74, 34 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2R,13R)-2,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10327756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).