(4S,6S,7R,8S,11S)-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

C16H22O9 — CID 11222060

IUPAC(4S,6S,7R,8S,11S)-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILESC[C@H]1C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32
InChIInChI=1S/C16H22O9/c1-5-2-7-10-6(14(21)23-7)4-22-15(9(5)10)25-16-13(20)12(19)11(18)8(3-17)24-16/h4-5,7-13,15-20H,2-3H2,1H3/t5-,7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1
InChIKeyQFPBGXPLBMXTBI-XLVAKVDESA-N
MW358.34 g/mol
LogP-1.76
Rot. Bonds3

About (4S,6S,7R,8S,11S)-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

(4S,6S,7R,8S,11S)-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one (PubChem CID 11222060) has the molecular formula C16H22O9 and a molecular weight of 358.34 g/mol. Its IUPAC name is (4S,6S,7R,8S,11S)-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one.

Molecular Properties

Compound Name(4S,6S,7R,8S,11S)-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
PubChem CID11222060
Molecular FormulaC16H22O9
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name(4S,6S,7R,8S,11S)-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILESC[C@H]1C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32
InChIInChI=1S/C16H22O9/c1-5-2-7-10-6(14(21)23-7)4-22-15(9(5)10)25-16-13(20)12(19)11(18)8(3-17)24-16/h4-5,7-13,15-20H,2-3H2,1H3/t5-,7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1
InChIKeyQFPBGXPLBMXTBI-XLVAKVDESA-N
XLogP-1.76
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 5-1.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (4S,6S,7R,8S,11S)-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one with MolForge

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Related Compounds

(-)-Loganin
CID 87691
Verbenalin
CID 73467
Loganic Acid
CID 89640
Methyl (1S,4As,6S,7R,7As)-6-Hydroxy-7-Methyl-1-(3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxy-1,4A,5,6,7,7A-Hexahydrocyclopenta(C)Pyran-4-Carboxylate
CID 354446
Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S,4aS,7S,7aR)-
CID 440906
7-Methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 4490284
Lamiide
CID 443327
Shanzhiside Methyl Ester
CID 13892722
Ftidkiazunxncj-wbyqcalvsa-
CID 21636136
Lamalbid
CID 21637592
methyl 7-methyl-5-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 273110
Shanzhiside
CID 11948668

Frequently Asked Questions

What is the IUPAC name of (4S,6S,7R,8S,11S)-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The IUPAC name of (4S,6S,7R,8S,11S)-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one (CID 11222060) is (4S,6S,7R,8S,11S)-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one.
What is the SMILES notation for (4S,6S,7R,8S,11S)-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The canonical SMILES for (4S,6S,7R,8S,11S)-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one is C[C@H]1C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32.
What is the InChIKey of (4S,6S,7R,8S,11S)-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The InChIKey is QFPBGXPLBMXTBI-XLVAKVDESA-N. The full InChI is InChI=1S/C16H22O9/c1-5-2-7-10-6(14(21)23-7)4-22-15(9(5)10)25-16-13(20)12(19)11(18)8(3-17)24-16/h4-5,7-13,15-20H,2-3H2,1H3/t5-,7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1.
What are the key properties of (4S,6S,7R,8S,11S)-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
(4S,6S,7R,8S,11S)-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one has a molecular weight of 358.34 g/mol, XLogP of -1.76, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,7R,8S,11S)-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one is sourced from PubChem (CID 11222060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).