9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one

C28H26O10 — CID 154704130

IUPAC9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one
SMILESCC1(C)OC2C(CO)OC(Oc3c4c(c(-c5ccc6c(c5)OCO6)c5ccccc35)C(=O)OC4)C(O)C2O1
InChIInChI=1S/C28H26O10/c1-28(2)37-24-19(10-29)35-27(22(30)25(24)38-28)36-23-15-6-4-3-5-14(15)20(21-16(23)11-32-26(21)31)13-7-8-17-18(9-13)34-12-33-17/h3-9,19,22,24-25,27,29-30H,10-12H2,1-2H3
InChIKeyFQJXRFGTBCRYIR-UHFFFAOYSA-N
MW522.51 g/mol
LogP2.88
Rot. Bonds4

About 9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one

9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one (PubChem CID 154704130) has the molecular formula C28H26O10 and a molecular weight of 522.51 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one
PubChem CID154704130
Molecular FormulaC28H26O10
Molecular Weight522.51 g/mol
Exact Mass522.15
IUPAC Name9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one
SMILESCC1(C)OC2C(CO)OC(Oc3c4c(c(-c5ccc6c(c5)OCO6)c5ccccc35)C(=O)OC4)C(O)C2O1
InChIInChI=1S/C28H26O10/c1-28(2)37-24-19(10-29)35-27(22(30)25(24)38-28)36-23-15-6-4-3-5-14(15)20(21-16(23)11-32-26(21)31)13-7-8-17-18(9-13)34-12-33-17/h3-9,19,22,24-25,27,29-30H,10-12H2,1-2H3
InChIKeyFQJXRFGTBCRYIR-UHFFFAOYSA-N
XLogP2.88
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one with MolForge

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Related Compounds

9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[[4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(methoxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[4-(hydroxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
CID 159424761
4-[[7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-9-(4-methoxyphenyl)-3H-benzo[f][2]benzofuran-1-one
CID 130376612
9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[(3R,4S,5R,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6,7-bis(hydroxymethyl)-3H-benzo[f][2]benzofuran-1-one
CID 162025952
9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one
CID 156626899
9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
CID 162959825
9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one
CID 156626931
[(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
CID 156626893
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate
CID 156626925
9-(1,3-benzodioxol-5-yl)-4-[(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
CID 130376617
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate
CID 159277610
9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
CID 14731302
9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-propoxy-3H-benzo[f][2]benzofuran-1-one
CID 158694845

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one (CID 154704130) is 9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one is CC1(C)OC2C(CO)OC(Oc3c4c(c(-c5ccc6c(c5)OCO6)c5ccccc35)C(=O)OC4)C(O)C2O1.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is FQJXRFGTBCRYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O10/c1-28(2)37-24-19(10-29)35-27(22(30)25(24)38-28)36-23-15-6-4-3-5-14(15)20(21-16(23)11-32-26(21)31)13-7-8-17-18(9-13)34-12-33-17/h3-9,19,22,24-25,27,29-30H,10-12H2,1-2H3.
What are the key properties of 9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one?
9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 522.51 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 154704130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).