(3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C28H23NO5 — CID 6666194

IUPAC(3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C1=O)[C@@H](c1c(O)ccc3ccccc13)C1=CC[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]1C2
InChIInChI=1S/C28H23NO5/c1-13-11-21(31)19-12-18-16(8-9-17-22(18)28(34)29(2)27(17)33)24(25(19)26(13)32)23-15-6-4-3-5-14(15)7-10-20(23)30/h3-8,10-11,17-18,22,24,30H,9,12H2,1-2H3/t17-,18+,22-,24+/m0/s1
InChIKeyHIJLTDZOOXPHMA-PMTLTCCBSA-N
MW453.49 g/mol
LogP3.60
Rot. Bonds1

About (3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6666194) has the molecular formula C28H23NO5 and a molecular weight of 453.49 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-2,8-dimethyl-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-(2-hydroxynaphthalen-1-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6666194
Molecular FormulaC28H23NO5
Molecular Weight453.49 g/mol
Exact Mass453.16
IUPAC Name(3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C1=O)[C@@H](c1c(O)ccc3ccccc13)C1=CC[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]1C2
InChIInChI=1S/C28H23NO5/c1-13-11-21(31)19-12-18-16(8-9-17-22(18)28(34)29(2)27(17)33)24(25(19)26(13)32)23-15-6-4-3-5-14(15)7-10-20(23)30/h3-8,10-11,17-18,22,24,30H,9,12H2,1-2H3/t17-,18+,22-,24+/m0/s1
InChIKeyHIJLTDZOOXPHMA-PMTLTCCBSA-N
XLogP3.60
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-6-(2-hydroxynaphthalen-1-yl)-2,8-dimethyl-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-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666211
(3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666207
2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3339719
methyl (3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
CID 6664683
6-[(3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid
CID 6664706
(3aS,6R,11aS,11bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666219
9-bromo-2-tert-butyl-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4075446
6-(3-ethoxy-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3602348
(3aS,6R,11aS,11bR)-6-(1-hydroxynaphthalen-2-yl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666246
(3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxynaphthalen-1-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664692
(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666253
6-(2-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 4276617

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-2,8-dimethyl-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-(2-hydroxynaphthalen-1-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6666194) is (3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-2,8-dimethyl-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-(2-hydroxynaphthalen-1-yl)-2,8-dimethyl-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-(2-hydroxynaphthalen-1-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C1=O)[C@@H](c1c(O)ccc3ccccc13)C1=CC[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]1C2.
What is the InChIKey of (3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is HIJLTDZOOXPHMA-PMTLTCCBSA-N. The full InChI is InChI=1S/C28H23NO5/c1-13-11-21(31)19-12-18-16(8-9-17-22(18)28(34)29(2)27(17)33)24(25(19)26(13)32)23-15-6-4-3-5-14(15)7-10-20(23)30/h3-8,10-11,17-18,22,24,30H,9,12H2,1-2H3/t17-,18+,22-,24+/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 453.49 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6666194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).