(3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromene-1,7-dione

C18H26O3 — CID 58356581

IUPAC(3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromene-1,7-dione
SMILESC[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C18H26O3/c1-17-8-7-14-12(13(17)5-6-15(17)19)4-3-11-9-16(20)21-10-18(11,14)2/h11-14H,3-10H2,1-2H3/t11-,12-,13-,14-,17-,18-/m0/s1
InChIKeyFARSHABWKSMXHH-RJNKSYOCSA-N
MW290.40 g/mol
LogP3.36
Rot. Bonds

About (3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromene-1,7-dione

(3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromene-1,7-dione (PubChem CID 58356581) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromene-1,7-dione.

Molecular Properties

Compound Name(3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromene-1,7-dione
PubChem CID58356581
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromene-1,7-dione
SMILESC[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C18H26O3/c1-17-8-7-14-12(13(17)5-6-15(17)19)4-3-11-9-16(20)21-10-18(11,14)2/h11-14H,3-10H2,1-2H3/t11-,12-,13-,14-,17-,18-/m0/s1
InChIKeyFARSHABWKSMXHH-RJNKSYOCSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromene-1,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromene-1,7-dione?
The IUPAC name of (3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromene-1,7-dione (CID 58356581) is (3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromene-1,7-dione.
What is the SMILES notation for (3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromene-1,7-dione?
The canonical SMILES for (3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromene-1,7-dione is C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromene-1,7-dione?
The InChIKey is FARSHABWKSMXHH-RJNKSYOCSA-N. The full InChI is InChI=1S/C18H26O3/c1-17-8-7-14-12(13(17)5-6-15(17)19)4-3-11-9-16(20)21-10-18(11,14)2/h11-14H,3-10H2,1-2H3/t11-,12-,13-,14-,17-,18-/m0/s1.
What are the key properties of (3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromene-1,7-dione?
(3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromene-1,7-dione has a molecular weight of 290.40 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromene-1,7-dione is sourced from PubChem (CID 58356581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).