(3aS,6R,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C30H27NO6S — CID 6664944

IUPAC(3aS,6R,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5cccs5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)c1O
InChIInChI=1S/C30H27NO6S/c1-3-37-23-8-4-7-18(28(23)34)24-17-9-10-19-25(30(36)31(29(19)35)14-16-6-5-11-38-16)20(17)13-21-22(32)12-15(2)27(33)26(21)24/h4-9,11-12,19-20,24-25,34H,3,10,13-14H2,1-2H3/t19-,20+,24+,25-/m0/s1
InChIKeyULWHLXUMMGGENF-QDPPLXMDSA-N
MW529.61 g/mol
LogP4.48
Rot. Bonds5

About (3aS,6R,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6664944) has the molecular formula C30H27NO6S and a molecular weight of 529.61 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name(3aS,6R,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6664944
Molecular FormulaC30H27NO6S
Molecular Weight529.61 g/mol
Exact Mass529.16
IUPAC Name(3aS,6R,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5cccs5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)c1O
InChIInChI=1S/C30H27NO6S/c1-3-37-23-8-4-7-18(28(23)34)24-17-9-10-19-25(30(36)31(29(19)35)14-16-6-5-11-38-16)20(17)13-21-22(32)12-15(2)27(33)26(21)24/h4-9,11-12,19-20,24-25,34H,3,10,13-14H2,1-2H3/t19-,20+,24+,25-/m0/s1
InChIKeyULWHLXUMMGGENF-QDPPLXMDSA-N
XLogP4.48
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methoxyphenyl)-9-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663386
2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4649893
(3aS,6R,11aS,11bR)-2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663423
(3aS,6R,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665894
(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662170
(3aS,6R,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663437
6-(3-ethoxy-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5051605
6-(3-ethoxy-2-hydroxyphenyl)-2,8-bis(thiophen-2-ylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4223909
(3aS,6S,11aS,11bR)-6-(2-chloro-4-hydroxyphenyl)-9-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664032
(3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663880
(3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665514
6-(4-hydroxy-3-methoxyphenyl)-9-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4306870

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of (3aS,6R,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6664944) is (3aS,6R,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for (3aS,6R,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for (3aS,6R,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5cccs5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)c1O.
What is the InChIKey of (3aS,6R,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is ULWHLXUMMGGENF-QDPPLXMDSA-N. The full InChI is InChI=1S/C30H27NO6S/c1-3-37-23-8-4-7-18(28(23)34)24-17-9-10-19-25(30(36)31(29(19)35)14-16-6-5-11-38-16)20(17)13-21-22(32)12-15(2)27(33)26(21)24/h4-9,11-12,19-20,24-25,34H,3,10,13-14H2,1-2H3/t19-,20+,24+,25-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 529.61 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6664944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).