[6-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-8-hexanoyloxy-3-methyl-9,10-dioxoanthracen-1-yl] hexanoate

C42H50O15 — CID 25108374

IUPAC[6-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-8-hexanoyloxy-3-methyl-9,10-dioxoanthracen-1-yl] hexanoate
SMILESCCCCCC(=O)Oc1cc(C)cc2c1C(=O)c1c(OC(=O)CCCCC)cc(O[C@@H]3O[C@@H](C)[C@H](OC(=O)CCC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)cc1C2=O
InChIInChI=1S/C42H50O15/c1-8-10-12-14-32(46)55-30-19-22(3)18-28-35(30)38(50)36-29(37(28)49)20-27(21-31(36)56-33(47)15-13-11-9-2)54-42-41(53-26(7)45)40(52-25(6)44)39(24(5)51-42)57-34(48)17-16-23(4)43/h18-21,24,39-42H,8-17H2,1-7H3/t24-,39-,40+,41+,42-/m0/s1
InChIKeyUPFBHLTUZSGUBM-NYFRNKHSSA-N
MW794.85 g/mol
LogP6.01
Rot. Bonds18

About [6-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-8-hexanoyloxy-3-methyl-9,10-dioxoanthracen-1-yl] hexanoate

[6-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-8-hexanoyloxy-3-methyl-9,10-dioxoanthracen-1-yl] hexanoate (PubChem CID 25108374) has the molecular formula C42H50O15 and a molecular weight of 794.85 g/mol. Its IUPAC name is [6-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-8-hexanoyloxy-3-methyl-9,10-dioxoanthracen-1-yl] hexanoate.

Molecular Properties

Compound Name[6-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-8-hexanoyloxy-3-methyl-9,10-dioxoanthracen-1-yl] hexanoate
PubChem CID25108374
Molecular FormulaC42H50O15
Molecular Weight794.85 g/mol
Exact Mass794.31
IUPAC Name[6-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-8-hexanoyloxy-3-methyl-9,10-dioxoanthracen-1-yl] hexanoate
SMILESCCCCCC(=O)Oc1cc(C)cc2c1C(=O)c1c(OC(=O)CCCCC)cc(O[C@@H]3O[C@@H](C)[C@H](OC(=O)CCC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)cc1C2=O
InChIInChI=1S/C42H50O15/c1-8-10-12-14-32(46)55-30-19-22(3)18-28-35(30)38(50)36-29(37(28)49)20-27(21-31(36)56-33(47)15-13-11-9-2)54-42-41(53-26(7)45)40(52-25(6)44)39(24(5)51-42)57-34(48)17-16-23(4)43/h18-21,24,39-42H,8-17H2,1-7H3/t24-,39-,40+,41+,42-/m0/s1
InChIKeyUPFBHLTUZSGUBM-NYFRNKHSSA-N
XLogP6.01
TPSA201.17 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.85
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [6-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-8-hexanoyloxy-3-methyl-9,10-dioxoanthracen-1-yl] hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-8-hexanoyloxy-3-methyl-9,10-dioxoanthracen-1-yl] hexanoate?
The IUPAC name of [6-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-8-hexanoyloxy-3-methyl-9,10-dioxoanthracen-1-yl] hexanoate (CID 25108374) is [6-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-8-hexanoyloxy-3-methyl-9,10-dioxoanthracen-1-yl] hexanoate.
What is the SMILES notation for [6-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-8-hexanoyloxy-3-methyl-9,10-dioxoanthracen-1-yl] hexanoate?
The canonical SMILES for [6-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-8-hexanoyloxy-3-methyl-9,10-dioxoanthracen-1-yl] hexanoate is CCCCCC(=O)Oc1cc(C)cc2c1C(=O)c1c(OC(=O)CCCCC)cc(O[C@@H]3O[C@@H](C)[C@H](OC(=O)CCC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)cc1C2=O.
What is the InChIKey of [6-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-8-hexanoyloxy-3-methyl-9,10-dioxoanthracen-1-yl] hexanoate?
The InChIKey is UPFBHLTUZSGUBM-NYFRNKHSSA-N. The full InChI is InChI=1S/C42H50O15/c1-8-10-12-14-32(46)55-30-19-22(3)18-28-35(30)38(50)36-29(37(28)49)20-27(21-31(36)56-33(47)15-13-11-9-2)54-42-41(53-26(7)45)40(52-25(6)44)39(24(5)51-42)57-34(48)17-16-23(4)43/h18-21,24,39-42H,8-17H2,1-7H3/t24-,39-,40+,41+,42-/m0/s1.
What are the key properties of [6-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-8-hexanoyloxy-3-methyl-9,10-dioxoanthracen-1-yl] hexanoate?
[6-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-8-hexanoyloxy-3-methyl-9,10-dioxoanthracen-1-yl] hexanoate has a molecular weight of 794.85 g/mol, XLogP of 6.01, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-8-hexanoyloxy-3-methyl-9,10-dioxoanthracen-1-yl] hexanoate is sourced from PubChem (CID 25108374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).