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

C29H28N2O11S — CID 73054717

IUPAC1-[(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
SMILESCOc1ccc(S(=O)(=O)NC(=O)N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1
InChIInChI=1S/C29H28N2O11S/c1-37-15-4-6-16(7-5-15)43(35,36)31-29(34)30-26-18-11-21-20(41-13-42-21)10-17(18)24(25-19(26)12-40-28(25)33)14-8-22(38-2)27(32)23(9-14)39-3/h4-11,19,24-26,32H,12-13H2,1-3H3,(H2,30,31,34)/t19-,24+,25-,26+/m0/s1
InChIKeyVVUCWSMRFDUYGK-QNMIOERPSA-N
MW612.61 g/mol
LogP2.81
Rot. Bonds7

About 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

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 (PubChem CID 73054717) has the molecular formula C29H28N2O11S and a molecular weight of 612.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID73054717
Molecular FormulaC29H28N2O11S
Molecular Weight612.61 g/mol
Exact Mass612.14
IUPAC Name1-[(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
SMILESCOc1ccc(S(=O)(=O)NC(=O)N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1
InChIInChI=1S/C29H28N2O11S/c1-37-15-4-6-16(7-5-15)43(35,36)31-29(34)30-26-18-11-21-20(41-13-42-21)10-17(18)24(25-19(26)12-40-28(25)33)14-8-22(38-2)27(32)23(9-14)39-3/h4-11,19,24-26,32H,12-13H2,1-3H3,(H2,30,31,34)/t19-,24+,25-,26+/m0/s1
InChIKeyVVUCWSMRFDUYGK-QNMIOERPSA-N
XLogP2.81
TPSA167.95 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.61
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 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
(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)-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
(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,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
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
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,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
(5R,5aS,8aR,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(4-nitroanilino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 6712978
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-[[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(S(=O)(=O)NC(=O)N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1.
What is the InChIKey of 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?
The InChIKey is VVUCWSMRFDUYGK-QNMIOERPSA-N. The full InChI is InChI=1S/C29H28N2O11S/c1-37-15-4-6-16(7-5-15)43(35,36)31-29(34)30-26-18-11-21-20(41-13-42-21)10-17(18)24(25-19(26)12-40-28(25)33)14-8-22(38-2)27(32)23(9-14)39-3/h4-11,19,24-26,32H,12-13H2,1-3H3,(H2,30,31,34)/t19-,24+,25-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 612.61 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73054717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).