(1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

C9H12O6 — CID 42578994

IUPAC(1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESCC1(C)O[C@@H]2O[C@@H]3[C@@H](OC(=O)[C@@H]3O)[C@@H]2O1
InChIInChI=1S/C9H12O6/c1-9(2)14-6-5-4(13-8(6)15-9)3(10)7(11)12-5/h3-6,8,10H,1-2H3/t3-,4+,5-,6+,8+/m1/s1
InChIKeyBDBGJSXZKMTMGP-VGNSZIIUSA-N
MW216.19 g/mol
LogP-0.85
Rot. Bonds

About (1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

(1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (PubChem CID 42578994) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is (1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.

Molecular Properties

Compound Name(1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
PubChem CID42578994
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name(1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESCC1(C)O[C@@H]2O[C@@H]3[C@@H](OC(=O)[C@@H]3O)[C@@H]2O1
InChIInChI=1S/C9H12O6/c1-9(2)14-6-5-4(13-8(6)15-9)3(10)7(11)12-5/h3-6,8,10H,1-2H3/t3-,4+,5-,6+,8+/m1/s1
InChIKeyBDBGJSXZKMTMGP-VGNSZIIUSA-N
XLogP-0.85
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one with MolForge

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Related Compounds

(1R,2R,6R,8S,9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 11229657
(9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 45039605
9-chloro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 14505954
(4R)-4-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolan-2-one
CID 10634140
(1S,2S,6S,8R,9S)-10,10-difluoro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ol
CID 23235836
(3aR,4R,7R,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 14466796
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate
CID 129151550
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 4-ethenylbenzoate
CID 90367932
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-(hydroxymethyl)-2-methylbutanoate
CID 59711435
(4aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 53362287
7-hydroxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 537482
(3aR,4R,7S,7aR)-4-[(1S)-1,2-dihydroxyethyl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 18647948

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The IUPAC name of (1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (CID 42578994) is (1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.
What is the SMILES notation for (1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The canonical SMILES for (1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is CC1(C)O[C@@H]2O[C@@H]3[C@@H](OC(=O)[C@@H]3O)[C@@H]2O1.
What is the InChIKey of (1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The InChIKey is BDBGJSXZKMTMGP-VGNSZIIUSA-N. The full InChI is InChI=1S/C9H12O6/c1-9(2)14-6-5-4(13-8(6)15-9)3(10)7(11)12-5/h3-6,8,10H,1-2H3/t3-,4+,5-,6+,8+/m1/s1.
What are the key properties of (1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
(1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one has a molecular weight of 216.19 g/mol, XLogP of -0.85, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is sourced from PubChem (CID 42578994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).