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

C30H32O11 — CID 130376612

IUPAC4-[[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
SMILESCOc1ccc(-c2c3c(c(OC4OC(CO)C5OC(C)(C)OC5C4O)c4cc(OC)c(OC)cc24)COC3=O)cc1
InChIInChI=1S/C30H32O11/c1-30(2)40-26-21(12-31)38-29(24(32)27(26)41-30)39-25-17-11-20(36-5)19(35-4)10-16(17)22(23-18(25)13-37-28(23)33)14-6-8-15(34-3)9-7-14/h6-11,21,24,26-27,29,31-32H,12-13H2,1-5H3
InChIKeyRCFVHBMQNIUYCI-UHFFFAOYSA-N
MW568.58 g/mol
LogP3.18
Rot. Bonds7

About 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

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 (PubChem CID 130376612) has the molecular formula C30H32O11 and a molecular weight of 568.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID130376612
Molecular FormulaC30H32O11
Molecular Weight568.58 g/mol
Exact Mass568.19
IUPAC Name4-[[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
SMILESCOc1ccc(-c2c3c(c(OC4OC(CO)C5OC(C)(C)OC5C4O)c4cc(OC)c(OC)cc24)COC3=O)cc1
InChIInChI=1S/C30H32O11/c1-30(2)40-26-21(12-31)38-29(24(32)27(26)41-30)39-25-17-11-20(36-5)19(35-4)10-16(17)22(23-18(25)13-37-28(23)33)14-6-8-15(34-3)9-7-14/h6-11,21,24,26-27,29,31-32H,12-13H2,1-5H3
InChIKeyRCFVHBMQNIUYCI-UHFFFAOYSA-N
XLogP3.18
TPSA131.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.58
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
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
(3aS,6S)-4-(hydroxymethyl)-6-(4-methoxyphenoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 121233814
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
4-methoxy-9-(4-methoxyphenyl)-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one
CID 118529990
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)-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
4-(hydroxymethyl)-2,2-dimethyl-6-(4-nitrophenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 12902957
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
4-hydroxy-9-(4-methoxyphenyl)-3H-benzo[f][2]benzofuran-1-one
CID 14057718
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2c3c(c(OC4OC(CO)C5OC(C)(C)OC5C4O)c4cc(OC)c(OC)cc24)COC3=O)cc1.
What is the InChIKey of 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?
The InChIKey is RCFVHBMQNIUYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O11/c1-30(2)40-26-21(12-31)38-29(24(32)27(26)41-30)39-25-17-11-20(36-5)19(35-4)10-16(17)22(23-18(25)13-37-28(23)33)14-6-8-15(34-3)9-7-14/h6-11,21,24,26-27,29,31-32H,12-13H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 568.58 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130376612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).