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

C29H46O3 — CID 134692963

IUPAC(1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,5a,6,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepine-4,8-dione
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)O[C@@H](C)[C@@H]1CC3=O
InChIInChI=1S/C29H46O3/c1-18(2)9-8-10-19(3)21-11-16-29(7)26-22(12-15-28(21,29)6)27(5)14-13-25(31)32-20(4)23(27)17-24(26)30/h18-21,23H,8-17H2,1-7H3/t19-,20+,21-,23+,27-,28-,29+/m1/s1
InChIKeyWOMWKVNSLUXHPC-ABVXAXIASA-N
MW442.68 g/mol
LogP7.28
Rot. Bonds5

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

(1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,5a,6,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepine-4,8-dione (PubChem CID 134692963) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is (1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,5a,6,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepine-4,8-dione.

Molecular Properties

Compound Name(1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,5a,6,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepine-4,8-dione
PubChem CID134692963
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name(1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,5a,6,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepine-4,8-dione
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)O[C@@H](C)[C@@H]1CC3=O
InChIInChI=1S/C29H46O3/c1-18(2)9-8-10-19(3)21-11-16-29(7)26-22(12-15-28(21,29)6)27(5)14-13-25(31)32-20(4)23(27)17-24(26)30/h18-21,23H,8-17H2,1-7H3/t19-,20+,21-,23+,27-,28-,29+/m1/s1
InChIKeyWOMWKVNSLUXHPC-ABVXAXIASA-N
XLogP7.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,5a,6,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepine-4,8-dione 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]-1,2,3,5,5a,6,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepine-4,8-dione?
The IUPAC name of (1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,5a,6,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepine-4,8-dione (CID 134692963) is (1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,5a,6,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepine-4,8-dione.
What is the SMILES notation for (1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,5a,6,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepine-4,8-dione?
The canonical SMILES for (1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,5a,6,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepine-4,8-dione is CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[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]-1,2,3,5,5a,6,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepine-4,8-dione?
The InChIKey is WOMWKVNSLUXHPC-ABVXAXIASA-N. The full InChI is InChI=1S/C29H46O3/c1-18(2)9-8-10-19(3)21-11-16-29(7)26-22(12-15-28(21,29)6)27(5)14-13-25(31)32-20(4)23(27)17-24(26)30/h18-21,23H,8-17H2,1-7H3/t19-,20+,21-,23+,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]-1,2,3,5,5a,6,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepine-4,8-dione?
(1R,3aR,5aR,6S,10aS,12aR)-3a,6,10a,12a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,5a,6,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepine-4,8-dione has a molecular weight of 442.68 g/mol, XLogP of 7.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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]-1,2,3,5,5a,6,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepine-4,8-dione is sourced from PubChem (CID 134692963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).