(1R,2S,6S,9S,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one

C13H20O6 — CID 11208013

IUPAC(1R,2S,6S,9S,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one
SMILESC[C@@H]1OC(=O)[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H20O6/c1-6-7-8(17-12(2,3)16-7)9-10(11(14)15-6)19-13(4,5)18-9/h6-10H,1-5H3/t6-,7+,8+,9-,10-/m0/s1
InChIKeyGWKURMBBVRPYNZ-MBXMOIHESA-N
MW272.30 g/mol
LogP0.97
Rot. Bonds

About (1R,2S,6S,9S,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one

(1R,2S,6S,9S,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one (PubChem CID 11208013) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is (1R,2S,6S,9S,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one.

Molecular Properties

Compound Name(1R,2S,6S,9S,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one
PubChem CID11208013
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(1R,2S,6S,9S,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one
SMILESC[C@@H]1OC(=O)[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H20O6/c1-6-7-8(17-12(2,3)16-7)9-10(11(14)15-6)19-13(4,5)18-9/h6-10H,1-5H3/t6-,7+,8+,9-,10-/m0/s1
InChIKeyGWKURMBBVRPYNZ-MBXMOIHESA-N
XLogP0.97
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2S,6S,9S,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one with MolForge

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Related Compounds

(1R,2S,6S,9R,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one
CID 11161599
8a-Methoxy-3,3a,5,6,7,8-hexahydrofuro[3,2-b]oxepin-2-one
CID 11769237
(4R,4'S,5S,5'R)-dimethyl 2,2,2',2'-tetramethyl-[4,4'-bi(1,3-dioxolane)]-5,5'-dicarboxylate
CID 68548147
(R)-((R)-2,2-Dimethyl-1,3-dioxolan-4-yl)((4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl)methyl acetate
CID 10913678
(5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 11130885
methyl 4-[(4S,5R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate
CID 11659944
(1S,2S,6R,7R)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
CID 11769838
(1R,2R,6R,7R)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione
CID 11790956
(1R,2R,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
CID 13182307
methyl 2-[(3aS,4S,6S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 134860868
(1S,2S,6R,7R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane-8,10-dione
CID 134883037
(1S,2S,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione
CID 134883038

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,9S,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one?
The IUPAC name of (1R,2S,6S,9S,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one (CID 11208013) is (1R,2S,6S,9S,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one.
What is the SMILES notation for (1R,2S,6S,9S,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one?
The canonical SMILES for (1R,2S,6S,9S,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one is C[C@@H]1OC(=O)[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (1R,2S,6S,9S,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one?
The InChIKey is GWKURMBBVRPYNZ-MBXMOIHESA-N. The full InChI is InChI=1S/C13H20O6/c1-6-7-8(17-12(2,3)16-7)9-10(11(14)15-6)19-13(4,5)18-9/h6-10H,1-5H3/t6-,7+,8+,9-,10-/m0/s1.
What are the key properties of (1R,2S,6S,9S,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one?
(1R,2S,6S,9S,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one has a molecular weight of 272.30 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,9S,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one is sourced from PubChem (CID 11208013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).