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

C34H34O14 — CID 25233466

IUPACethyl (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
SMILESCCOC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@@H](C)[C@H](O)[C@@]4(C(=O)OCC)O5)c(O)c3C(O)=C1C(=O)C[C@@H](C)[C@@H]2O
InChIInChI=1S/C34H34O14/c1-5-45-31(43)33-23(17(35)11-13(3)29(33)41)27(39)21-19(47-33)9-7-15(25(21)37)16-8-10-20-22(26(16)38)28(40)24-18(36)12-14(4)30(42)34(24,48-20)32(44)46-6-2/h7-10,13-14,29-30,37-42H,5-6,11-12H2,1-4H3/t13-,14-,29+,30+,33+,34+/m1/s1
InChIKeyRBWUYHLCNWYWFD-IWBRRNJSSA-N
MW666.63 g/mol
LogP2.63
Rot. Bonds5

About 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

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 (PubChem CID 25233466) has the molecular formula C34H34O14 and a molecular weight of 666.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID25233466
Molecular FormulaC34H34O14
Molecular Weight666.63 g/mol
Exact Mass666.19
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@@H](C)[C@H](O)[C@@]4(C(=O)OCC)O5)c(O)c3C(O)=C1C(=O)C[C@@H](C)[C@@H]2O
InChIInChI=1S/C34H34O14/c1-5-45-31(43)33-23(17(35)11-13(3)29(33)41)27(39)21-19(47-33)9-7-15(25(21)37)16-8-10-20-22(26(16)38)28(40)24-18(36)12-14(4)30(42)34(24,48-20)32(44)46-6-2/h7-10,13-14,29-30,37-42H,5-6,11-12H2,1-4H3/t13-,14-,29+,30+,33+,34+/m1/s1
InChIKeyRBWUYHLCNWYWFD-IWBRRNJSSA-N
XLogP2.63
TPSA226.58 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.63
LogP ≤ 52.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

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 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
[(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
[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
methyl (3S,4R,4aR)-6-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 156581604
[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
[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
ethyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11790517
diethyl 3,9-dimethyl-2,10-dioxatetracyclo[6.5.2.04,14.011,15]pentadeca-1(14),4,7,11(15),12-pentaene-3,9-dicarboxylate
CID 14686998
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
ethyl 5-oxo-6aH-[1]benzofuro[3,2-c]isochromene-11a-carboxylate
CID 10335542
ethyl 2-hydroxy-4-oxo-3H-benzo[g]chromene-2-carboxylate
CID 14376499

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@@H](C)[C@H](O)[C@@]4(C(=O)OCC)O5)c(O)c3C(O)=C1C(=O)C[C@@H](C)[C@@H]2O.
What is the InChIKey of 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?
The InChIKey is RBWUYHLCNWYWFD-IWBRRNJSSA-N. The full InChI is InChI=1S/C34H34O14/c1-5-45-31(43)33-23(17(35)11-13(3)29(33)41)27(39)21-19(47-33)9-7-15(25(21)37)16-8-10-20-22(26(16)38)28(40)24-18(36)12-14(4)30(42)34(24,48-20)32(44)46-6-2/h7-10,13-14,29-30,37-42H,5-6,11-12H2,1-4H3/t13-,14-,29+,30+,33+,34+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 666.63 g/mol, XLogP of 2.63, 5 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25233466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).