[(5aR,8aR,9R)-6-oxo-4-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] 2-(1H-indol-3-yl)acetate

C32H29NO9 — CID 10218524

IUPAC[(5aR,8aR,9R)-6-oxo-4-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] 2-(1H-indol-3-yl)acetate
SMILESCOc1cc(-c2c3c(cc4c2OCO4)[C@H](OC(=O)Cc2c[nH]c4ccccc24)[C@H]2COC(=O)[C@@H]2C3)cc(OC)c1OC
InChIInChI=1S/C32H29NO9/c1-36-24-8-16(9-25(37-2)30(24)38-3)28-19-11-21-22(14-39-32(21)35)29(20(19)12-26-31(28)41-15-40-26)42-27(34)10-17-13-33-23-7-5-4-6-18(17)23/h4-9,12-13,21-22,29,33H,10-11,14-15H2,1-3H3/t21-,22+,29+/m1/s1
InChIKeyYNBPELYLDFPUDS-BXOOBUKZSA-N
MW571.58 g/mol
LogP4.76
Rot. Bonds7

About [(5aR,8aR,9R)-6-oxo-4-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] 2-(1H-indol-3-yl)acetate

[(5aR,8aR,9R)-6-oxo-4-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] 2-(1H-indol-3-yl)acetate (PubChem CID 10218524) has the molecular formula C32H29NO9 and a molecular weight of 571.58 g/mol. Its IUPAC name is [(5aR,8aR,9R)-6-oxo-4-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[(5aR,8aR,9R)-6-oxo-4-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] 2-(1H-indol-3-yl)acetate
PubChem CID10218524
Molecular FormulaC32H29NO9
Molecular Weight571.58 g/mol
Exact Mass571.18
IUPAC Name[(5aR,8aR,9R)-6-oxo-4-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] 2-(1H-indol-3-yl)acetate
SMILESCOc1cc(-c2c3c(cc4c2OCO4)[C@H](OC(=O)Cc2c[nH]c4ccccc24)[C@H]2COC(=O)[C@@H]2C3)cc(OC)c1OC
InChIInChI=1S/C32H29NO9/c1-36-24-8-16(9-25(37-2)30(24)38-3)28-19-11-21-22(14-39-32(21)35)29(20(19)12-26-31(28)41-15-40-26)42-27(34)10-17-13-33-23-7-5-4-6-18(17)23/h4-9,12-13,21-22,29,33H,10-11,14-15H2,1-3H3/t21-,22+,29+/m1/s1
InChIKeyYNBPELYLDFPUDS-BXOOBUKZSA-N
XLogP4.76
TPSA114.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.58
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(5aR,8aR,9R)-6-oxo-4-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] 2-(1H-indol-3-yl)acetate with MolForge

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Related Compounds

(5S,5aS,8aR,9R)-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 155517008
methyl (2R)-2-[[4-[[(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]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 10290329
[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(1H-indol-3-yl)acetate
CID 12073723
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(quinolin-3-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 14775437
[(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethylamino]-4-oxobutanoate
CID 46880560
[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 52953078
methyl 3-[2-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-2-oxoacetyl]-1-benzoylindole-4-carboxylate
CID 53350153
[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-methylquinoline-6-carboxylate
CID 134140631
methyl (2R,4aS,6aR,6aS,14aS,14bS)-10,11-dimethoxy-8-(5-methoxy-1H-indol-3-yl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate
CID 145979328
(5S,5aS,8aR,9R)-5-(1H-indol-4-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 155513844
(5S,5aS,8aR,9R)-5-(1H-indol-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 155516526
(5S,5aS,8aR,9R)-5-(1H-indol-7-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 155518153

Frequently Asked Questions

What is the IUPAC name of [(5aR,8aR,9R)-6-oxo-4-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] 2-(1H-indol-3-yl)acetate?
The IUPAC name of [(5aR,8aR,9R)-6-oxo-4-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] 2-(1H-indol-3-yl)acetate (CID 10218524) is [(5aR,8aR,9R)-6-oxo-4-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [(5aR,8aR,9R)-6-oxo-4-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] 2-(1H-indol-3-yl)acetate?
The canonical SMILES for [(5aR,8aR,9R)-6-oxo-4-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] 2-(1H-indol-3-yl)acetate is COc1cc(-c2c3c(cc4c2OCO4)[C@H](OC(=O)Cc2c[nH]c4ccccc24)[C@H]2COC(=O)[C@@H]2C3)cc(OC)c1OC.
What is the InChIKey of [(5aR,8aR,9R)-6-oxo-4-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] 2-(1H-indol-3-yl)acetate?
The InChIKey is YNBPELYLDFPUDS-BXOOBUKZSA-N. The full InChI is InChI=1S/C32H29NO9/c1-36-24-8-16(9-25(37-2)30(24)38-3)28-19-11-21-22(14-39-32(21)35)29(20(19)12-26-31(28)41-15-40-26)42-27(34)10-17-13-33-23-7-5-4-6-18(17)23/h4-9,12-13,21-22,29,33H,10-11,14-15H2,1-3H3/t21-,22+,29+/m1/s1.
What are the key properties of [(5aR,8aR,9R)-6-oxo-4-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] 2-(1H-indol-3-yl)acetate?
[(5aR,8aR,9R)-6-oxo-4-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] 2-(1H-indol-3-yl)acetate has a molecular weight of 571.58 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,8aR,9R)-6-oxo-4-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 10218524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).