(1S,5S,7R,9S,10R,11S)-4,9,10-trihydroxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one

C11H16O6 — CID 16655573

IUPAC(1S,5S,7R,9S,10R,11S)-4,9,10-trihydroxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
SMILESC[C@@H]1[C@H]2C[C@H](O)[C@H](O)[C@@]13C(=O)OC(C)(O)[C@H]3O2
InChIInChI=1S/C11H16O6/c1-4-6-3-5(12)7(13)11(4)8(16-6)10(2,15)17-9(11)14/h4-8,12-13,15H,3H2,1-2H3/t4-,5+,6-,7+,8-,10?,11+/m1/s1
InChIKeyOHIPAYYEGXXFIX-FZELGWIWSA-N
MW244.24 g/mol
LogP-1.23
Rot. Bonds

About (1S,5S,7R,9S,10R,11S)-4,9,10-trihydroxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one

(1S,5S,7R,9S,10R,11S)-4,9,10-trihydroxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one (PubChem CID 16655573) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is (1S,5S,7R,9S,10R,11S)-4,9,10-trihydroxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7R,9S,10R,11S)-4,9,10-trihydroxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
PubChem CID16655573
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name(1S,5S,7R,9S,10R,11S)-4,9,10-trihydroxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
SMILESC[C@@H]1[C@H]2C[C@H](O)[C@H](O)[C@@]13C(=O)OC(C)(O)[C@H]3O2
InChIInChI=1S/C11H16O6/c1-4-6-3-5(12)7(13)11(4)8(16-6)10(2,15)17-9(11)14/h4-8,12-13,15H,3H2,1-2H3/t4-,5+,6-,7+,8-,10?,11+/m1/s1
InChIKeyOHIPAYYEGXXFIX-FZELGWIWSA-N
XLogP-1.23
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,5S,7R,9S,10R,11S)-4,9,10-trihydroxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one with MolForge

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Related Compounds

Trichocladinol F
CID 76317425
Massarilactone A
CID 10799243
Massarilactone F
CID 139586326
(1S,5S,7R,8R,9R)-8,9-dihydroxy-2,6-dioxatricyclo[5.3.1.01,5]undecan-3-one
CID 126723102
methyl (1S,2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 101854958
methyl (2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 134974405
methyl (5S,6R,8R)-8-hydroxy-7,7-dimethoxy-2,2-dimethyl-1,3-dioxaspiro[4.5]decane-6-carboxylate
CID 134974627
9,10-Dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
CID 73837028
(9S,10R,11S)-9,10-dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
CID 24812600
(1S,5S,7S,9S,10R,11S)-4,9,10-trihydroxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
CID 24812601
(2-Methyl-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-(hydroxymethyl)-2-methylbutanoate
CID 58205812
(7R,8R,9R)-8,9-dihydroxy-2,6-dioxatricyclo[5.3.1.01,5]undecan-3-one
CID 148278418

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R,9S,10R,11S)-4,9,10-trihydroxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7R,9S,10R,11S)-4,9,10-trihydroxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one (CID 16655573) is (1S,5S,7R,9S,10R,11S)-4,9,10-trihydroxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7R,9S,10R,11S)-4,9,10-trihydroxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7R,9S,10R,11S)-4,9,10-trihydroxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one is C[C@@H]1[C@H]2C[C@H](O)[C@H](O)[C@@]13C(=O)OC(C)(O)[C@H]3O2.
What is the InChIKey of (1S,5S,7R,9S,10R,11S)-4,9,10-trihydroxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one?
The InChIKey is OHIPAYYEGXXFIX-FZELGWIWSA-N. The full InChI is InChI=1S/C11H16O6/c1-4-6-3-5(12)7(13)11(4)8(16-6)10(2,15)17-9(11)14/h4-8,12-13,15H,3H2,1-2H3/t4-,5+,6-,7+,8-,10?,11+/m1/s1.
What are the key properties of (1S,5S,7R,9S,10R,11S)-4,9,10-trihydroxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one?
(1S,5S,7R,9S,10R,11S)-4,9,10-trihydroxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one has a molecular weight of 244.24 g/mol, XLogP of -1.23, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R,9S,10R,11S)-4,9,10-trihydroxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one is sourced from PubChem (CID 16655573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).