N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-bromo-2,4-dihydroxybenzamide

C28H24BrNO10 — CID 71626166

IUPACN-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-bromo-2,4-dihydroxybenzamide
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccc(O)c(Br)c3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C28H24BrNO10/c1-36-19-5-11(6-20(37-2)26(19)33)21-13-7-17-18(40-10-39-17)8-14(13)24(15-9-38-28(35)22(15)21)30-27(34)12-3-4-16(31)23(29)25(12)32/h3-8,15,21-22,24,31-33H,9-10H2,1-2H3,(H,30,34)/t15-,21+,22-,24+/m0/s1
InChIKeyVLWNWQIOGLTNBY-KKWLSJBDSA-N
MW614.40 g/mol
LogP3.72
Rot. Bonds5

About N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-bromo-2,4-dihydroxybenzamide

N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-bromo-2,4-dihydroxybenzamide (PubChem CID 71626166) has the molecular formula C28H24BrNO10 and a molecular weight of 614.40 g/mol. Its IUPAC name is N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-bromo-2,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-bromo-2,4-dihydroxybenzamide
PubChem CID71626166
Molecular FormulaC28H24BrNO10
Molecular Weight614.40 g/mol
Exact Mass613.06
IUPAC NameN-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-bromo-2,4-dihydroxybenzamide
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccc(O)c(Br)c3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C28H24BrNO10/c1-36-19-5-11(6-20(37-2)26(19)33)21-13-7-17-18(40-10-39-17)8-14(13)24(15-9-38-28(35)22(15)21)30-27(34)12-3-4-16(31)23(29)25(12)32/h3-8,15,21-22,24,31-33H,9-10H2,1-2H3,(H,30,34)/t15-,21+,22-,24+/m0/s1
InChIKeyVLWNWQIOGLTNBY-KKWLSJBDSA-N
XLogP3.72
TPSA153.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.40
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-bromo-2,4-dihydroxybenzamide with MolForge

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Related Compounds

N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]acetamide
CID 10433409
(5R,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 14768893
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(propan-2-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 10003420
N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-fluoropyridine-3-carboxamide
CID 144849759
N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide
CID 58349530
(5S,5aS,8aR,9S)-5-(4-aminoanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 6336365
5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 3523784
(5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole
CID 11752503
(5S,5aS,8aR,9R)-5-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 118711332
(5S,5aS,8aR,9R)-5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;dihydrochloride
CID 45264066
1-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(4-methoxyphenyl)sulfonylurea
CID 73054717
(5S,5aS,8aR,9R)-5-[4-(dimethylamino)anilino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 90661874

Frequently Asked Questions

What is the IUPAC name of N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-bromo-2,4-dihydroxybenzamide?
The IUPAC name of N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-bromo-2,4-dihydroxybenzamide (CID 71626166) is N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-bromo-2,4-dihydroxybenzamide.
What is the SMILES notation for N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-bromo-2,4-dihydroxybenzamide?
The canonical SMILES for N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-bromo-2,4-dihydroxybenzamide is COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccc(O)c(Br)c3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-bromo-2,4-dihydroxybenzamide?
The InChIKey is VLWNWQIOGLTNBY-KKWLSJBDSA-N. The full InChI is InChI=1S/C28H24BrNO10/c1-36-19-5-11(6-20(37-2)26(19)33)21-13-7-17-18(40-10-39-17)8-14(13)24(15-9-38-28(35)22(15)21)30-27(34)12-3-4-16(31)23(29)25(12)32/h3-8,15,21-22,24,31-33H,9-10H2,1-2H3,(H,30,34)/t15-,21+,22-,24+/m0/s1.
What are the key properties of N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-bromo-2,4-dihydroxybenzamide?
N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-bromo-2,4-dihydroxybenzamide has a molecular weight of 614.40 g/mol, XLogP of 3.72, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-bromo-2,4-dihydroxybenzamide is sourced from PubChem (CID 71626166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).