(3aS,6S,6aS,10aR,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-2,6a,8,9-tetramethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C28H31NO6 — CID 6666745

IUPAC(3aS,6S,6aS,10aR,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-2,6a,8,9-tetramethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=C(C)C(=O)[C@@]2(C)[C@@H](c3ccc(OCCO)cc3)C3=CC[C@@H]4C(=O)N(C)C(=O)[C@@H]4[C@@H]3C[C@H]2C1=O
InChIInChI=1S/C28H31NO6/c1-14-15(2)25(32)28(3)21(24(14)31)13-20-18(9-10-19-22(20)27(34)29(4)26(19)33)23(28)16-5-7-17(8-6-16)35-12-11-30/h5-9,19-23,30H,10-13H2,1-4H3/t19-,20+,21-,22-,23-,28+/m0/s1
InChIKeyNIEGBOAGYZRMNN-ADMXZPSNSA-N
MW477.56 g/mol
LogP2.83
Rot. Bonds4

About (3aS,6S,6aS,10aR,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-2,6a,8,9-tetramethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6S,6aS,10aR,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-2,6a,8,9-tetramethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6666745) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is (3aS,6S,6aS,10aR,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-2,6a,8,9-tetramethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name(3aS,6S,6aS,10aR,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-2,6a,8,9-tetramethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6666745
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name(3aS,6S,6aS,10aR,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-2,6a,8,9-tetramethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=C(C)C(=O)[C@@]2(C)[C@@H](c3ccc(OCCO)cc3)C3=CC[C@@H]4C(=O)N(C)C(=O)[C@@H]4[C@@H]3C[C@H]2C1=O
InChIInChI=1S/C28H31NO6/c1-14-15(2)25(32)28(3)21(24(14)31)13-20-18(9-10-19-22(20)27(34)29(4)26(19)33)23(28)16-5-7-17(8-6-16)35-12-11-30/h5-9,19-23,30H,10-13H2,1-4H3/t19-,20+,21-,22-,23-,28+/m0/s1
InChIKeyNIEGBOAGYZRMNN-ADMXZPSNSA-N
XLogP2.83
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6S,6aS,10aR,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-2,6a,8,9-tetramethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

(3aS,6S,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666753
2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4048356
(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659698
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659708
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659703
4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 6666692
(3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(4-hydroxy-3-methoxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666707
(3aS,6S,6aS,10aR,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-(4-hydroxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666642
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666674
(3aS,6S,6aS,10aR,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666654
2-(1-benzylpiperidin-4-yl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3676711
(3aS,6R,6aS,10aR,11aS,11bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666714

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,10aR,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-2,6a,8,9-tetramethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of (3aS,6S,6aS,10aR,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-2,6a,8,9-tetramethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6666745) is (3aS,6S,6aS,10aR,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-2,6a,8,9-tetramethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for (3aS,6S,6aS,10aR,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-2,6a,8,9-tetramethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for (3aS,6S,6aS,10aR,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-2,6a,8,9-tetramethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=C(C)C(=O)[C@@]2(C)[C@@H](c3ccc(OCCO)cc3)C3=CC[C@@H]4C(=O)N(C)C(=O)[C@@H]4[C@@H]3C[C@H]2C1=O.
What is the InChIKey of (3aS,6S,6aS,10aR,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-2,6a,8,9-tetramethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is NIEGBOAGYZRMNN-ADMXZPSNSA-N. The full InChI is InChI=1S/C28H31NO6/c1-14-15(2)25(32)28(3)21(24(14)31)13-20-18(9-10-19-22(20)27(34)29(4)26(19)33)23(28)16-5-7-17(8-6-16)35-12-11-30/h5-9,19-23,30H,10-13H2,1-4H3/t19-,20+,21-,22-,23-,28+/m0/s1.
What are the key properties of (3aS,6S,6aS,10aR,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-2,6a,8,9-tetramethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6S,6aS,10aR,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-2,6a,8,9-tetramethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 477.56 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS,10aR,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-2,6a,8,9-tetramethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6666745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).