[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-oxochromene-3-carboxylate

C22H24O9 — CID 135015021

IUPAC[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-oxochromene-3-carboxylate
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(COC(=O)c3cc4ccccc4oc3=O)O[C@@H]2O1
InChIInChI=1S/C22H24O9/c1-21(2)28-15-14(27-20-17(16(15)29-21)30-22(3,4)31-20)10-25-18(23)12-9-11-7-5-6-8-13(11)26-19(12)24/h5-9,14-17,20H,10H2,1-4H3/t14?,15-,16?,17?,20+/m0/s1
InChIKeyUCRGETGFVMXDFM-DNRQKVAGSA-N
MW432.43 g/mol
LogP2.35
Rot. Bonds3

About [(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-oxochromene-3-carboxylate

[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-oxochromene-3-carboxylate (PubChem CID 135015021) has the molecular formula C22H24O9 and a molecular weight of 432.43 g/mol. Its IUPAC name is [(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-oxochromene-3-carboxylate
PubChem CID135015021
Molecular FormulaC22H24O9
Molecular Weight432.43 g/mol
Exact Mass432.14
IUPAC Name[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-oxochromene-3-carboxylate
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(COC(=O)c3cc4ccccc4oc3=O)O[C@@H]2O1
InChIInChI=1S/C22H24O9/c1-21(2)28-15-14(27-20-17(16(15)29-21)30-22(3,4)31-20)10-25-18(23)12-9-11-7-5-6-8-13(11)26-19(12)24/h5-9,14-17,20H,10H2,1-4H3/t14?,15-,16?,17?,20+/m0/s1
InChIKeyUCRGETGFVMXDFM-DNRQKVAGSA-N
XLogP2.35
TPSA102.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze [(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-oxochromene-3-carboxylate with MolForge

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Related Compounds

[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-oxochromene-3-carboxylate
CID 74665510
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
CID 962039
[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 58696773
[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 15698971
[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 73056661
(5-methoxycarbonylfuran-2-yl)methyl 2-oxochromene-3-carboxylate
CID 8707757
[(1S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-oxochromene-3-carboxylate iodide
CID 44660245
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 7785493
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-phenylmethoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate
CID 101236249
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290380

Frequently Asked Questions

What is the IUPAC name of [(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-oxochromene-3-carboxylate?
The IUPAC name of [(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-oxochromene-3-carboxylate (CID 135015021) is [(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-oxochromene-3-carboxylate.
What is the SMILES notation for [(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-oxochromene-3-carboxylate?
The canonical SMILES for [(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-oxochromene-3-carboxylate is CC1(C)OC2C3OC(C)(C)O[C@H]3C(COC(=O)c3cc4ccccc4oc3=O)O[C@@H]2O1.
What is the InChIKey of [(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-oxochromene-3-carboxylate?
The InChIKey is UCRGETGFVMXDFM-DNRQKVAGSA-N. The full InChI is InChI=1S/C22H24O9/c1-21(2)28-15-14(27-20-17(16(15)29-21)30-22(3,4)31-20)10-25-18(23)12-9-11-7-5-6-8-13(11)26-19(12)24/h5-9,14-17,20H,10H2,1-4H3/t14?,15-,16?,17?,20+/m0/s1.
What are the key properties of [(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-oxochromene-3-carboxylate?
[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-oxochromene-3-carboxylate has a molecular weight of 432.43 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-oxochromene-3-carboxylate is sourced from PubChem (CID 135015021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).