(3aS,6R,11aS,11bR)-2-tert-butyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C34H33NO6 — CID 6663816

IUPAC(3aS,6R,11aS,11bR)-2-tert-butyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]43)[C@@H]2c2ccc(OCc3ccccc3)cc2O)C1=O
InChIInChI=1S/C34H33NO6/c1-18-14-27(37)30-25(31(18)38)16-24-21(12-13-23-29(24)33(40)35(32(23)39)34(2,3)4)28(30)22-11-10-20(15-26(22)36)41-17-19-8-6-5-7-9-19/h5-12,14-15,23-24,28-29,36H,13,16-17H2,1-4H3/t23-,24+,28+,29-/m0/s1
InChIKeyMKCXRMRRMGFRGG-OTEJSBPHSA-N
MW551.64 g/mol
LogP5.20
Rot. Bonds4

About (3aS,6R,11aS,11bR)-2-tert-butyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-2-tert-butyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6663816) has the molecular formula C34H33NO6 and a molecular weight of 551.64 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-tert-butyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name(3aS,6R,11aS,11bR)-2-tert-butyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6663816
Molecular FormulaC34H33NO6
Molecular Weight551.64 g/mol
Exact Mass551.23
IUPAC Name(3aS,6R,11aS,11bR)-2-tert-butyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]43)[C@@H]2c2ccc(OCc3ccccc3)cc2O)C1=O
InChIInChI=1S/C34H33NO6/c1-18-14-27(37)30-25(31(18)38)16-24-21(12-13-23-29(24)33(40)35(32(23)39)34(2,3)4)28(30)22-11-10-20(15-26(22)36)41-17-19-8-6-5-7-9-19/h5-12,14-15,23-24,28-29,36H,13,16-17H2,1-4H3/t23-,24+,28+,29-/m0/s1
InChIKeyMKCXRMRRMGFRGG-OTEJSBPHSA-N
XLogP5.20
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (3aS,6R,11aS,11bR)-2-tert-butyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

(3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663826
(3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663827
(3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665322
2-(4-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4140271
(3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665346
(3aS,6R,11aS,11bR)-2-tert-butyl-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664614
2-tert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5105468
6-(2-hydroxy-4-methoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5150619
(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-2-tert-butyl-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663550
2-tert-butyl-6-(5-chloro-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3487473
(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662294
(3aS,6R,11aS,11bR)-2-benzyl-6-(2-hydroxy-5-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663613

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-2-tert-butyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of (3aS,6R,11aS,11bR)-2-tert-butyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6663816) is (3aS,6R,11aS,11bR)-2-tert-butyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-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)-2-tert-butyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for (3aS,6R,11aS,11bR)-2-tert-butyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]43)[C@@H]2c2ccc(OCc3ccccc3)cc2O)C1=O.
What is the InChIKey of (3aS,6R,11aS,11bR)-2-tert-butyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is MKCXRMRRMGFRGG-OTEJSBPHSA-N. The full InChI is InChI=1S/C34H33NO6/c1-18-14-27(37)30-25(31(18)38)16-24-21(12-13-23-29(24)33(40)35(32(23)39)34(2,3)4)28(30)22-11-10-20(15-26(22)36)41-17-19-8-6-5-7-9-19/h5-12,14-15,23-24,28-29,36H,13,16-17H2,1-4H3/t23-,24+,28+,29-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-2-tert-butyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,11aS,11bR)-2-tert-butyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 551.64 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS,11bR)-2-tert-butyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6663816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).