(4aS,8aS,9aR,10aR)-9-(1,3-benzodioxol-5-yl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione

C24H30O5 — CID 92529380

IUPAC(4aS,8aS,9aR,10aR)-9-(1,3-benzodioxol-5-yl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)[C@@H]2C(c3ccc4c(c3)OCO4)[C@@H]3C(=O)CC(C)(C)C[C@H]3O[C@H]2C1
InChIInChI=1S/C24H30O5/c1-23(2)8-14(25)21-18(10-23)29-19-11-24(3,4)9-15(26)22(19)20(21)13-5-6-16-17(7-13)28-12-27-16/h5-7,18-22H,8-12H2,1-4H3/t18-,19+,20?,21-,22+
InChIKeyVZSHNZIJGWRJFJ-WRBWDUGDSA-N
MW398.50 g/mol
LogP4.28
Rot. Bonds1

About (4aS,8aS,9aR,10aR)-9-(1,3-benzodioxol-5-yl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione

(4aS,8aS,9aR,10aR)-9-(1,3-benzodioxol-5-yl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione (PubChem CID 92529380) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is (4aS,8aS,9aR,10aR)-9-(1,3-benzodioxol-5-yl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name(4aS,8aS,9aR,10aR)-9-(1,3-benzodioxol-5-yl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione
PubChem CID92529380
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name(4aS,8aS,9aR,10aR)-9-(1,3-benzodioxol-5-yl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)[C@@H]2C(c3ccc4c(c3)OCO4)[C@@H]3C(=O)CC(C)(C)C[C@H]3O[C@H]2C1
InChIInChI=1S/C24H30O5/c1-23(2)8-14(25)21-18(10-23)29-19-11-24(3,4)9-15(26)22(19)20(21)13-5-6-16-17(7-13)28-12-27-16/h5-7,18-22H,8-12H2,1-4H3/t18-,19+,20?,21-,22+
InChIKeyVZSHNZIJGWRJFJ-WRBWDUGDSA-N
XLogP4.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,8aS,9aR,10aR)-9-(1,3-benzodioxol-5-yl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
diethyl (1S,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 51394789
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
(1R,5R,6R,7R)-7-(1,3-benzodioxol-5-yl)-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
CID 10569137
(3aS,7aS)-3-(1,3-benzodioxol-5-yl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679391
cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine
CID 178199727
dipropan-2-yl (1R,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1236230
2-amino-4-(1,3-benzodioxol-5-yl)-1,4-dihydroimidazol-5-one
CID 82996970
4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 11631043
(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314607
2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropan-1-amine
CID 102569467
(4R)-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7075014

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS,9aR,10aR)-9-(1,3-benzodioxol-5-yl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione?
The IUPAC name of (4aS,8aS,9aR,10aR)-9-(1,3-benzodioxol-5-yl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione (CID 92529380) is (4aS,8aS,9aR,10aR)-9-(1,3-benzodioxol-5-yl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for (4aS,8aS,9aR,10aR)-9-(1,3-benzodioxol-5-yl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione?
The canonical SMILES for (4aS,8aS,9aR,10aR)-9-(1,3-benzodioxol-5-yl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione is CC1(C)CC(=O)[C@@H]2C(c3ccc4c(c3)OCO4)[C@@H]3C(=O)CC(C)(C)C[C@H]3O[C@H]2C1.
What is the InChIKey of (4aS,8aS,9aR,10aR)-9-(1,3-benzodioxol-5-yl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione?
The InChIKey is VZSHNZIJGWRJFJ-WRBWDUGDSA-N. The full InChI is InChI=1S/C24H30O5/c1-23(2)8-14(25)21-18(10-23)29-19-11-24(3,4)9-15(26)22(19)20(21)13-5-6-16-17(7-13)28-12-27-16/h5-7,18-22H,8-12H2,1-4H3/t18-,19+,20?,21-,22+.
What are the key properties of (4aS,8aS,9aR,10aR)-9-(1,3-benzodioxol-5-yl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione?
(4aS,8aS,9aR,10aR)-9-(1,3-benzodioxol-5-yl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione has a molecular weight of 398.50 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS,9aR,10aR)-9-(1,3-benzodioxol-5-yl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 92529380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).