(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

C16H24O10 — CID 101412296

IUPAC(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
SMILESC[C@H]1[C@@H](O)[C@@H]2OC(=O)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC[C@H]1[C@H]23
InChIInChI=1S/C16H24O10/c1-4-5-3-23-15(8-7(5)13(9(4)18)25-14(8)22)26-16-12(21)11(20)10(19)6(2-17)24-16/h4-13,15-21H,2-3H2,1H3/t4-,5-,6-,7+,8-,9-,10-,11+,12-,13-,15-,16+/m1/s1
InChIKeyVFBJKEKWRZAYGB-LOFOLNCUSA-N
MW376.36 g/mol
LogP-3.06
Rot. Bonds3

About (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

(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 (PubChem CID 101412296) has the molecular formula C16H24O10 and a molecular weight of 376.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101412296
Molecular FormulaC16H24O10
Molecular Weight376.36 g/mol
Exact Mass376.14
IUPAC Name(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
SMILESC[C@H]1[C@@H](O)[C@@H]2OC(=O)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC[C@H]1[C@H]23
InChIInChI=1S/C16H24O10/c1-4-5-3-23-15(8-7(5)13(9(4)18)25-14(8)22)26-16-12(21)11(20)10(19)6(2-17)24-16/h4-13,15-21H,2-3H2,1H3/t4-,5-,6-,7+,8-,9-,10-,11+,12-,13-,15-,16+/m1/s1
InChIKeyVFBJKEKWRZAYGB-LOFOLNCUSA-N
XLogP-3.06
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 5-3.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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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 E
CID 46886739
Jatamanin H
CID 46886744
9-Hydroxysemperoside aglucone
CID 10398318
(1S,2S,3S,6R,7S,9S,12S)-1-hydroxy-12-methyl-5,8,10-trioxatetracyclo[5.4.1.02,6.03,9]dodecan-4-one
CID 101855970
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1[C@@H](O)[C@@H]2OC(=O)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC[C@H]1[C@H]23.
What is the InChIKey of (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?
The InChIKey is VFBJKEKWRZAYGB-LOFOLNCUSA-N. The full InChI is InChI=1S/C16H24O10/c1-4-5-3-23-15(8-7(5)13(9(4)18)25-14(8)22)26-16-12(21)11(20)10(19)6(2-17)24-16/h4-13,15-21H,2-3H2,1H3/t4-,5-,6-,7+,8-,9-,10-,11+,12-,13-,15-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 376.36 g/mol, XLogP of -3.06, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101412296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).