(8R)-8-[3-methoxy-4-(2-phenylethoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one

C25H22O6 — CID 99994988

IUPAC(8R)-8-[3-methoxy-4-(2-phenylethoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one
SMILESCOc1cc([C@H]2CC(=O)Oc3cc4c(cc32)OCO4)ccc1OCCc1ccccc1
InChIInChI=1S/C25H22O6/c1-27-22-11-17(7-8-20(22)28-10-9-16-5-3-2-4-6-16)18-13-25(26)31-21-14-24-23(12-19(18)21)29-15-30-24/h2-8,11-12,14,18H,9-10,13,15H2,1H3/t18-/m1/s1
InChIKeyXPEZLCUFVDNMRT-GOSISDBHSA-N
MW418.45 g/mol
LogP4.49
Rot. Bonds6

About (8R)-8-[3-methoxy-4-(2-phenylethoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one

(8R)-8-[3-methoxy-4-(2-phenylethoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one (PubChem CID 99994988) has the molecular formula C25H22O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is (8R)-8-[3-methoxy-4-(2-phenylethoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one.

Molecular Properties

Compound Name(8R)-8-[3-methoxy-4-(2-phenylethoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one
PubChem CID99994988
Molecular FormulaC25H22O6
Molecular Weight418.45 g/mol
Exact Mass418.14
IUPAC Name(8R)-8-[3-methoxy-4-(2-phenylethoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one
SMILESCOc1cc([C@H]2CC(=O)Oc3cc4c(cc32)OCO4)ccc1OCCc1ccccc1
InChIInChI=1S/C25H22O6/c1-27-22-11-17(7-8-20(22)28-10-9-16-5-3-2-4-6-16)18-13-25(26)31-21-14-24-23(12-19(18)21)29-15-30-24/h2-8,11-12,14,18H,9-10,13,15H2,1H3/t18-/m1/s1
InChIKeyXPEZLCUFVDNMRT-GOSISDBHSA-N
XLogP4.49
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8R)-8-[3-methoxy-4-(2-phenylethoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one with MolForge

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Related Compounds

2-[[4-(3-methoxy-4-propoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 22686076
8-(3-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one
CID 132851246
6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3153295
(2Z,9R)-2-benzylidene-9-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124879736
2-[[4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 20993736
4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 101088863
4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;methane
CID 145124096
[3-methoxy-4-(2-phenylethoxy)phenyl]methanol
CID 28562144
6-acetyl-5-hydroxy-4-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-3,4-dihydrochromen-2-one
CID 91638420
(4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydrochromen-2-one
CID 166157644
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
(2Z,9S)-9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-2-(furan-2-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124877511

Frequently Asked Questions

What is the IUPAC name of (8R)-8-[3-methoxy-4-(2-phenylethoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one?
The IUPAC name of (8R)-8-[3-methoxy-4-(2-phenylethoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one (CID 99994988) is (8R)-8-[3-methoxy-4-(2-phenylethoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one.
What is the SMILES notation for (8R)-8-[3-methoxy-4-(2-phenylethoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one?
The canonical SMILES for (8R)-8-[3-methoxy-4-(2-phenylethoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one is COc1cc([C@H]2CC(=O)Oc3cc4c(cc32)OCO4)ccc1OCCc1ccccc1.
What is the InChIKey of (8R)-8-[3-methoxy-4-(2-phenylethoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one?
The InChIKey is XPEZLCUFVDNMRT-GOSISDBHSA-N. The full InChI is InChI=1S/C25H22O6/c1-27-22-11-17(7-8-20(22)28-10-9-16-5-3-2-4-6-16)18-13-25(26)31-21-14-24-23(12-19(18)21)29-15-30-24/h2-8,11-12,14,18H,9-10,13,15H2,1H3/t18-/m1/s1.
What are the key properties of (8R)-8-[3-methoxy-4-(2-phenylethoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one?
(8R)-8-[3-methoxy-4-(2-phenylethoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one has a molecular weight of 418.45 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-[3-methoxy-4-(2-phenylethoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one is sourced from PubChem (CID 99994988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).