[4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate

C38H38O16 — CID 85396775

IUPAC[4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
SMILESCC(=O)OCC12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)CC(C)C(OC(C)=O)C4(COC(C)=O)O5)c(O)c3C(O)=C1C(=O)CC(C)C2OC(C)=O
InChIInChI=1S/C38H38O16/c1-15-11-23(43)29-33(47)27-25(53-37(29,13-49-17(3)39)35(15)51-19(5)41)9-7-21(31(27)45)22-8-10-26-28(32(22)46)34(48)30-24(44)12-16(2)36(52-20(6)42)38(30,54-26)14-50-18(4)40/h7-10,15-16,35-36,45-48H,11-14H2,1-6H3
InChIKeyKYQPTDIMYDSMHS-UHFFFAOYSA-N
MW750.71 g/mol
LogP3.77
Rot. Bonds7

About [4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate

[4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate (PubChem CID 85396775) has the molecular formula C38H38O16 and a molecular weight of 750.71 g/mol. Its IUPAC name is [4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate.

Molecular Properties

Compound Name[4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
PubChem CID85396775
Molecular FormulaC38H38O16
Molecular Weight750.71 g/mol
Exact Mass750.22
IUPAC Name[4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
SMILESCC(=O)OCC12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)CC(C)C(OC(C)=O)C4(COC(C)=O)O5)c(O)c3C(O)=C1C(=O)CC(C)C2OC(C)=O
InChIInChI=1S/C38H38O16/c1-15-11-23(43)29-33(47)27-25(53-37(29,13-49-17(3)39)35(15)51-19(5)41)9-7-21(31(27)45)22-8-10-26-28(32(22)46)34(48)30-24(44)12-16(2)36(52-20(6)42)38(30,54-26)14-50-18(4)40/h7-10,15-16,35-36,45-48H,11-14H2,1-6H3
InChIKeyKYQPTDIMYDSMHS-UHFFFAOYSA-N
XLogP3.77
TPSA238.72 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.71
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate with MolForge

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Related Compounds

[4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
CID 85098629
[4-acetyloxy-5-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
CID 85098628
[(3S,4S,4aS)-7-[(5S,6S,10aR)-1,5,9,10a-tetrahydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate
CID 170988410
[5-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate
CID 163110033
methyl (3S,4S,4aS)-7-[(5S,6R,10aS)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 101306820
methyl (3S)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(6R)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 5321207
ethyl (3R,4S,4aS)-7-[(5S,6R,10aS)-10a-ethoxycarbonyl-1,5,9-trihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 25233466
methyl 4,8,9-trihydroxy-3-methyl-1-oxo-7-(1,5,8,9-tetrahydroxy-10a-methoxycarbonyl-6-methyl-5,6,7,9-tetrahydroxanthen-2-yl)-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 75223386
methyl (3S,4R,4aR)-7-[(5S,6S,8S,8aR,10aS)-1,5,8,8a-tetrahydroxy-10a-methoxycarbonyl-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 162860143
methyl (3R,4S,4aS)-5-[(5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 162871828
methyl (4S,4aR)-4-acetyloxy-7-[(5S,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-6-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 162844344
7-[1,5,8,8a-tetrahydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-4a-(hydroxymethyl)-3-methyl-1,2,3,4-tetrahydroxanthen-9-one
CID 162814758

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate?
The IUPAC name of [4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate (CID 85396775) is [4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate.
What is the SMILES notation for [4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate?
The canonical SMILES for [4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate is CC(=O)OCC12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)CC(C)C(OC(C)=O)C4(COC(C)=O)O5)c(O)c3C(O)=C1C(=O)CC(C)C2OC(C)=O.
What is the InChIKey of [4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate?
The InChIKey is KYQPTDIMYDSMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O16/c1-15-11-23(43)29-33(47)27-25(53-37(29,13-49-17(3)39)35(15)51-19(5)41)9-7-21(31(27)45)22-8-10-26-28(32(22)46)34(48)30-24(44)12-16(2)36(52-20(6)42)38(30,54-26)14-50-18(4)40/h7-10,15-16,35-36,45-48H,11-14H2,1-6H3.
What are the key properties of [4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate?
[4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate has a molecular weight of 750.71 g/mol, XLogP of 3.77, 7 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate is sourced from PubChem (CID 85396775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).