(1S,2R,6R,7R,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one

C11H16O7 — CID 124796254

IUPAC(1S,2R,6R,7R,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
SMILESCO[C@@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@H]2OC(=O)O[C@@H]12
InChIInChI=1S/C11H16O7/c1-11(2)14-4-5-6(18-11)7-8(9(13-3)15-5)17-10(12)16-7/h5-9H,4H2,1-3H3/t5-,6+,7-,8-,9-/m1/s1
InChIKeyRZNBQFHZQVYTGA-ANZWQOBJSA-N
MW260.24 g/mol
LogP0.41
Rot. Bonds1

About (1S,2R,6R,7R,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one

(1S,2R,6R,7R,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one (PubChem CID 124796254) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is (1S,2R,6R,7R,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one.

Molecular Properties

Compound Name(1S,2R,6R,7R,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
PubChem CID124796254
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name(1S,2R,6R,7R,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
SMILESCO[C@@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@H]2OC(=O)O[C@@H]12
InChIInChI=1S/C11H16O7/c1-11(2)14-4-5-6(18-11)7-8(9(13-3)15-5)17-10(12)16-7/h5-9H,4H2,1-3H3/t5-,6+,7-,8-,9-/m1/s1
InChIKeyRZNBQFHZQVYTGA-ANZWQOBJSA-N
XLogP0.41
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,2R,6R,7R,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one with MolForge

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Related Compounds

(1R,2S,6R,7R,9R)-7-methoxy-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 14077905
(1R,6R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol
CID 71171615
(4aR,6S,7R,8S,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 12897372
(4aR,6S,7S,8R,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 71750396
(1R,6R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecane
CID 71169382
N-[(4aR,6R,7S,8S,8aR)-8-hydroxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7336741
(1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
CID 102519122
[(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 71207104
7-hydroxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 537482
(4aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 53362287
(6S,8S,8aS)-6-[(3R,4S,6R)-4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 70960078
(1R,2R,7S)-7-methoxy-4,4-dimethyl-3,5,8,11,13-pentaoxa-12λ6-thiatricyclo[7.4.0.02,6]tridecane 12,12-dioxide
CID 88936698

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one?
The IUPAC name of (1S,2R,6R,7R,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one (CID 124796254) is (1S,2R,6R,7R,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one.
What is the SMILES notation for (1S,2R,6R,7R,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one?
The canonical SMILES for (1S,2R,6R,7R,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one is CO[C@@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@H]2OC(=O)O[C@@H]12.
What is the InChIKey of (1S,2R,6R,7R,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one?
The InChIKey is RZNBQFHZQVYTGA-ANZWQOBJSA-N. The full InChI is InChI=1S/C11H16O7/c1-11(2)14-4-5-6(18-11)7-8(9(13-3)15-5)17-10(12)16-7/h5-9H,4H2,1-3H3/t5-,6+,7-,8-,9-/m1/s1.
What are the key properties of (1S,2R,6R,7R,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one?
(1S,2R,6R,7R,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one has a molecular weight of 260.24 g/mol, XLogP of 0.41, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one is sourced from PubChem (CID 124796254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).