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

C16H24O9 — CID 163104345

IUPAC(1R,4S,6S,7R,11R)-6-methyl-1-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one
SMILESC[C@H]1C[C@@H]2OC(=O)[C@]3(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)COC[C@H]1[C@H]23
InChIInChI=1S/C16H24O9/c1-6-2-8-10-7(6)4-22-5-16(10,15(21)24-8)25-14-13(20)12(19)11(18)9(3-17)23-14/h6-14,17-20H,2-5H2,1H3/t6-,7+,8-,9+,10+,11+,12+,13-,14-,16-/m0/s1
InChIKeyHWFAUXGDHAPNHM-NWESXJQGSA-N
MW360.36 g/mol
LogP-2.23
Rot. Bonds3

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

(1R,4S,6S,7R,11R)-6-methyl-1-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one (PubChem CID 163104345) has the molecular formula C16H24O9 and a molecular weight of 360.36 g/mol. Its IUPAC name is (1R,4S,6S,7R,11R)-6-methyl-1-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one.

Molecular Properties

Compound Name(1R,4S,6S,7R,11R)-6-methyl-1-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one
PubChem CID163104345
Molecular FormulaC16H24O9
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name(1R,4S,6S,7R,11R)-6-methyl-1-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one
SMILESC[C@H]1C[C@@H]2OC(=O)[C@]3(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)COC[C@H]1[C@H]23
InChIInChI=1S/C16H24O9/c1-6-2-8-10-7(6)4-22-5-16(10,15(21)24-8)25-14-13(20)12(19)11(18)9(3-17)23-14/h6-14,17-20H,2-5H2,1H3/t6-,7+,8-,9+,10+,11+,12+,13-,14-,16-/m0/s1
InChIKeyHWFAUXGDHAPNHM-NWESXJQGSA-N
XLogP-2.23
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 5-2.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

Jatamanin I
CID 46211042
Cyclopenta[c]pyran-1(3H)-one, 6-(beta-D-glucopyranosyloxy)hexahydro-4,7-dimethyl-, (4R,4aR,6R,7R,7aS)-
CID 14020067
Nepetaside
CID 138453914
methyl (3S,3aS,4R,5S,6aS)-5-methyl-2-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate
CID 118714804
Patriridoside E
CID 71453061
Patriscabroside I
CID 71453062
Jatamanin H
CID 46886744
9-Hydroxysemperoside aglucone
CID 10398318
(3R,3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 101098709
(1S,4S,6S,7S,10R,11S)-7-hydroxy-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one
CID 101098710
(1S,4R,5R,6R,7R,10R,11S)-5-hydroxy-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one
CID 101412296
(4S,4aS,6S,7S,7aR)-7-hydroxy-4,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
CID 101673676

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S,7R,11R)-6-methyl-1-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one?
The IUPAC name of (1R,4S,6S,7R,11R)-6-methyl-1-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one (CID 163104345) is (1R,4S,6S,7R,11R)-6-methyl-1-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one.
What is the SMILES notation for (1R,4S,6S,7R,11R)-6-methyl-1-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one?
The canonical SMILES for (1R,4S,6S,7R,11R)-6-methyl-1-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one is C[C@H]1C[C@@H]2OC(=O)[C@]3(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)COC[C@H]1[C@H]23.
What is the InChIKey of (1R,4S,6S,7R,11R)-6-methyl-1-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one?
The InChIKey is HWFAUXGDHAPNHM-NWESXJQGSA-N. The full InChI is InChI=1S/C16H24O9/c1-6-2-8-10-7(6)4-22-5-16(10,15(21)24-8)25-14-13(20)12(19)11(18)9(3-17)23-14/h6-14,17-20H,2-5H2,1H3/t6-,7+,8-,9+,10+,11+,12+,13-,14-,16-/m0/s1.
What are the key properties of (1R,4S,6S,7R,11R)-6-methyl-1-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one?
(1R,4S,6S,7R,11R)-6-methyl-1-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one has a molecular weight of 360.36 g/mol, XLogP of -2.23, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S,7R,11R)-6-methyl-1-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one is sourced from PubChem (CID 163104345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).