[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

C22H24O9 — CID 74665510

IUPAC[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
SMILESCC1(C)OCC(C2OC3OC(C)(C)OC3C2OC(=O)c2cc3ccccc3oc2=O)O1
InChIInChI=1S/C22H24O9/c1-21(2)25-10-14(29-21)15-16(17-20(28-15)31-22(3,4)30-17)27-19(24)12-9-11-7-5-6-8-13(11)26-18(12)23/h5-9,14-17,20H,10H2,1-4H3
InChIKeyVVUHSBYOSFUCFY-UHFFFAOYSA-N
MW432.43 g/mol
LogP2.35
Rot. Bonds3

About [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

[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 (PubChem CID 74665510) has the molecular formula C22H24O9 and a molecular weight of 432.43 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID74665510
Molecular FormulaC22H24O9
Molecular Weight432.43 g/mol
Exact Mass432.14
IUPAC Name[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
SMILESCC1(C)OCC(C2OC3OC(C)(C)OC3C2OC(=O)c2cc3ccccc3oc2=O)O1
InChIInChI=1S/C22H24O9/c1-21(2)25-10-14(29-21)15-16(17-20(28-15)31-22(3,4)30-17)27-19(24)12-9-11-7-5-6-8-13(11)26-18(12)23/h5-9,14-17,20H,10H2,1-4H3
InChIKeyVVUHSBYOSFUCFY-UHFFFAOYSA-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 [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 with MolForge

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Related Compounds

[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] carbamate
CID 101174255
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51403893
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 27059385
[(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
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 23394515
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 3,4,5-tris(phenylmethoxy)benzoate
CID 102310963
[(3aR,5R,6S,6aR)-5-[(4R)-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-benzyl-2-methyl-3-(trifluoromethyl)but-3-enoate
CID 100930378
[(3aR,5R,6R,6aR)-5-[(4R)-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-bromopropanoate
CID 102385404
(3aR,5R,6S,6aR)-6-[(3-chlorophenyl)methoxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18595951
(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874878
(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12883136
2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,7-dibromocyclohepta-2,4,6-trien-1-one
CID 101214030

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(C)OCC(C2OC3OC(C)(C)OC3C2OC(=O)c2cc3ccccc3oc2=O)O1.
What is the InChIKey of [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?
The InChIKey is VVUHSBYOSFUCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O9/c1-21(2)25-10-14(29-21)15-16(17-20(28-15)31-22(3,4)30-17)27-19(24)12-9-11-7-5-6-8-13(11)26-18(12)23/h5-9,14-17,20H,10H2,1-4H3.
What are the key properties of [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?
[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 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 [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 is sourced from PubChem (CID 74665510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).