(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

C29H31NO6 — CID 6664614

IUPAC(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
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]2c2ccccc2OCCO)C1=O
InChIInChI=1S/C29H31NO6/c1-15-13-21(32)25-20(26(15)33)14-19-16(23(25)17-7-5-6-8-22(17)36-12-11-31)9-10-18-24(19)28(35)30(27(18)34)29(2,3)4/h5-9,13,18-19,23-24,31H,10-12,14H2,1-4H3/t18-,19+,23+,24-/m0/s1
InChIKeyHFKKROJOPDUGIX-LUZMIZLMSA-N
MW489.57 g/mol
LogP3.29
Rot. Bonds4

About (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

(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 (PubChem CID 6664614) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6664614
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name(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
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]2c2ccccc2OCCO)C1=O
InChIInChI=1S/C29H31NO6/c1-15-13-21(32)25-20(26(15)33)14-19-16(23(25)17-7-5-6-8-22(17)36-12-11-31)9-10-18-24(19)28(35)30(27(18)34)29(2,3)4/h5-9,13,18-19,23-24,31H,10-12,14H2,1-4H3/t18-,19+,23+,24-/m0/s1
InChIKeyHFKKROJOPDUGIX-LUZMIZLMSA-N
XLogP3.29
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.29
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-(2-hydroxyethoxy)phenyl]-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)-2-(4-bromophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664611
2-(4-ethylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4139665
(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664619
(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
(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 6663107
methyl 9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
CID 4228332
4-[(3aS,6R,11aS,11bR)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 6666149
2-(4-ethenylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3523823
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)-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-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4204926
(3aS,6R,11aS,11bR)-2-tert-butyl-6-(4-hydroxy-2,6-dimethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664234

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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]2c2ccccc2OCCO)C1=O.
What is the InChIKey of (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?
The InChIKey is HFKKROJOPDUGIX-LUZMIZLMSA-N. The full InChI is InChI=1S/C29H31NO6/c1-15-13-21(32)25-20(26(15)33)14-19-16(23(25)17-7-5-6-8-22(17)36-12-11-31)9-10-18-24(19)28(35)30(27(18)34)29(2,3)4/h5-9,13,18-19,23-24,31H,10-12,14H2,1-4H3/t18-,19+,23+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.57 g/mol, XLogP of 3.29, 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-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6664614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).