7-[[(4R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one

C25H24O8 — CID 160895931

IUPAC7-[[(4R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one
SMILESCOC1[C@@H]2OC(=O)OC2[C@H](Oc2ccc3c(C)c(-c4ccccc4)c(=O)oc3c2)OC1(C)C
InChIInChI=1S/C25H24O8/c1-13-16-11-10-15(12-17(16)30-22(26)18(13)14-8-6-5-7-9-14)29-23-20-19(31-24(27)32-20)21(28-4)25(2,3)33-23/h5-12,19-21,23H,1-4H3/t19-,20?,21?,23-/m1/s1
InChIKeySOWIMKYXOSLABR-ZDTVFLJBSA-N
MW452.46 g/mol
LogP4.20
Rot. Bonds4

About 7-[[(4R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one

7-[[(4R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one (PubChem CID 160895931) has the molecular formula C25H24O8 and a molecular weight of 452.46 g/mol. Its IUPAC name is 7-[[(4R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one.

Molecular Properties

Compound Name7-[[(4R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one
PubChem CID160895931
Molecular FormulaC25H24O8
Molecular Weight452.46 g/mol
Exact Mass452.15
IUPAC Name7-[[(4R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one
SMILESCOC1[C@@H]2OC(=O)OC2[C@H](Oc2ccc3c(C)c(-c4ccccc4)c(=O)oc3c2)OC1(C)C
InChIInChI=1S/C25H24O8/c1-13-16-11-10-15(12-17(16)30-22(26)18(13)14-8-6-5-7-9-14)29-23-20-19(31-24(27)32-20)21(28-4)25(2,3)33-23/h5-12,19-21,23H,1-4H3/t19-,20?,21?,23-/m1/s1
InChIKeySOWIMKYXOSLABR-ZDTVFLJBSA-N
XLogP4.20
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[[(4R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[(4R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one?
The IUPAC name of 7-[[(4R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one (CID 160895931) is 7-[[(4R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one.
What is the SMILES notation for 7-[[(4R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one?
The canonical SMILES for 7-[[(4R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one is COC1[C@@H]2OC(=O)OC2[C@H](Oc2ccc3c(C)c(-c4ccccc4)c(=O)oc3c2)OC1(C)C.
What is the InChIKey of 7-[[(4R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one?
The InChIKey is SOWIMKYXOSLABR-ZDTVFLJBSA-N. The full InChI is InChI=1S/C25H24O8/c1-13-16-11-10-15(12-17(16)30-22(26)18(13)14-8-6-5-7-9-14)29-23-20-19(31-24(27)32-20)21(28-4)25(2,3)33-23/h5-12,19-21,23H,1-4H3/t19-,20?,21?,23-/m1/s1.
What are the key properties of 7-[[(4R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one?
7-[[(4R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one has a molecular weight of 452.46 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(4R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one is sourced from PubChem (CID 160895931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).