(1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,5,5a,6,9,10,12-octahydro-1H-indeno[5,4-g][2]benzoxepine-4,8,11-trione

C29H44O4 — CID 134692964

IUPAC(1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,5,5a,6,9,10,12-octahydro-1H-indeno[5,4-g][2]benzoxepine-4,8,11-trione
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)O[C@@H](C)[C@@H]1CC3=O
InChIInChI=1S/C29H44O4/c1-17(2)9-8-10-18(3)20-11-14-28(6)26-22(30)15-21-19(4)33-24(32)12-13-27(21,5)25(26)23(31)16-29(20,28)7/h17-21H,8-16H2,1-7H3/t18-,19+,20-,21+,27+,28+,29-/m1/s1
InChIKeyNOMISLXJJZHJIR-OMDHQMTQSA-N
MW456.67 g/mol
LogP6.46
Rot. Bonds5

About (1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,5,5a,6,9,10,12-octahydro-1H-indeno[5,4-g][2]benzoxepine-4,8,11-trione

(1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,5,5a,6,9,10,12-octahydro-1H-indeno[5,4-g][2]benzoxepine-4,8,11-trione (PubChem CID 134692964) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is (1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,5,5a,6,9,10,12-octahydro-1H-indeno[5,4-g][2]benzoxepine-4,8,11-trione.

Molecular Properties

Compound Name(1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,5,5a,6,9,10,12-octahydro-1H-indeno[5,4-g][2]benzoxepine-4,8,11-trione
PubChem CID134692964
Molecular FormulaC29H44O4
Molecular Weight456.67 g/mol
Exact Mass456.32
IUPAC Name(1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,5,5a,6,9,10,12-octahydro-1H-indeno[5,4-g][2]benzoxepine-4,8,11-trione
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)O[C@@H](C)[C@@H]1CC3=O
InChIInChI=1S/C29H44O4/c1-17(2)9-8-10-18(3)20-11-14-28(6)26-22(30)15-21-19(4)33-24(32)12-13-27(21,5)25(26)23(31)16-29(20,28)7/h17-21H,8-16H2,1-7H3/t18-,19+,20-,21+,27+,28+,29-/m1/s1
InChIKeyNOMISLXJJZHJIR-OMDHQMTQSA-N
XLogP6.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,5,5a,6,9,10,12-octahydro-1H-indeno[5,4-g][2]benzoxepine-4,8,11-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,5,5a,6,9,10,12-octahydro-1H-indeno[5,4-g][2]benzoxepine-4,8,11-trione?
The IUPAC name of (1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,5,5a,6,9,10,12-octahydro-1H-indeno[5,4-g][2]benzoxepine-4,8,11-trione (CID 134692964) is (1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,5,5a,6,9,10,12-octahydro-1H-indeno[5,4-g][2]benzoxepine-4,8,11-trione.
What is the SMILES notation for (1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,5,5a,6,9,10,12-octahydro-1H-indeno[5,4-g][2]benzoxepine-4,8,11-trione?
The canonical SMILES for (1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,5,5a,6,9,10,12-octahydro-1H-indeno[5,4-g][2]benzoxepine-4,8,11-trione is CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)O[C@@H](C)[C@@H]1CC3=O.
What is the InChIKey of (1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,5,5a,6,9,10,12-octahydro-1H-indeno[5,4-g][2]benzoxepine-4,8,11-trione?
The InChIKey is NOMISLXJJZHJIR-OMDHQMTQSA-N. The full InChI is InChI=1S/C29H44O4/c1-17(2)9-8-10-18(3)20-11-14-28(6)26-22(30)15-21-19(4)33-24(32)12-13-27(21,5)25(26)23(31)16-29(20,28)7/h17-21H,8-16H2,1-7H3/t18-,19+,20-,21+,27+,28+,29-/m1/s1.
What are the key properties of (1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,5,5a,6,9,10,12-octahydro-1H-indeno[5,4-g][2]benzoxepine-4,8,11-trione?
(1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,5,5a,6,9,10,12-octahydro-1H-indeno[5,4-g][2]benzoxepine-4,8,11-trione has a molecular weight of 456.67 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,5,5a,6,9,10,12-octahydro-1H-indeno[5,4-g][2]benzoxepine-4,8,11-trione is sourced from PubChem (CID 134692964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).