(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one

C29H29NO8 — CID 122183233

IUPAC(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
SMILESCOc1cccc(CN2CCc3cc4c(c(OC)c3[C@@H]2[C@H]2OC(=O)c3c2ccc(OC)c3OC)OCO4)c1
InChIInChI=1S/C29H29NO8/c1-32-18-7-5-6-16(12-18)14-30-11-10-17-13-21-27(37-15-36-21)28(35-4)22(17)24(30)25-19-8-9-20(33-2)26(34-3)23(19)29(31)38-25/h5-9,12-13,24-25H,10-11,14-15H2,1-4H3/t24-,25+/m1/s1
InChIKeyIEKGPPBOAHSJTB-RPBOFIJWSA-N
MW519.55 g/mol
LogP4.46
Rot. Bonds7

About (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one

(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one (PubChem CID 122183233) has the molecular formula C29H29NO8 and a molecular weight of 519.55 g/mol. Its IUPAC name is (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
PubChem CID122183233
Molecular FormulaC29H29NO8
Molecular Weight519.55 g/mol
Exact Mass519.19
IUPAC Name(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
SMILESCOc1cccc(CN2CCc3cc4c(c(OC)c3[C@@H]2[C@H]2OC(=O)c3c2ccc(OC)c3OC)OCO4)c1
InChIInChI=1S/C29H29NO8/c1-32-18-7-5-6-16(12-18)14-30-11-10-17-13-21-27(37-15-36-21)28(35-4)22(17)24(30)25-19-8-9-20(33-2)26(34-3)23(19)29(31)38-25/h5-9,12-13,24-25H,10-11,14-15H2,1-4H3/t24-,25+/m1/s1
InChIKeyIEKGPPBOAHSJTB-RPBOFIJWSA-N
XLogP4.46
TPSA84.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one (CID 122183233) is (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one is COc1cccc(CN2CCc3cc4c(c(OC)c3[C@@H]2[C@H]2OC(=O)c3c2ccc(OC)c3OC)OCO4)c1.
What is the InChIKey of (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one?
The InChIKey is IEKGPPBOAHSJTB-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H29NO8/c1-32-18-7-5-6-16(12-18)14-30-11-10-17-13-21-27(37-15-36-21)28(35-4)22(17)24(30)25-19-8-9-20(33-2)26(34-3)23(19)29(31)38-25/h5-9,12-13,24-25H,10-11,14-15H2,1-4H3/t24-,25+/m1/s1.
What are the key properties of (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one?
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one has a molecular weight of 519.55 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 122183233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).