(4aS,6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,11,12a-octahydrobenzo[a]xanthene-9,10-dione

C21H28O3 — CID 91935540

IUPAC(4aS,6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,11,12a-octahydrobenzo[a]xanthene-9,10-dione
SMILESCC1(C)CCC[C@]2(C)[C@H]3C=C4CC(=O)C(=O)C=C4O[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C21H28O3/c1-19(2)7-5-8-20(3)17(19)6-9-21(4)18(20)11-13-10-14(22)15(23)12-16(13)24-21/h11-12,17-18H,5-10H2,1-4H3/t17-,18+,20-,21-/m0/s1
InChIKeyOHNKHVXVPKMGCI-YHELAOLJSA-N
MW328.45 g/mol
LogP4.37
Rot. Bonds

About (4aS,6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,11,12a-octahydrobenzo[a]xanthene-9,10-dione

(4aS,6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,11,12a-octahydrobenzo[a]xanthene-9,10-dione (PubChem CID 91935540) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (4aS,6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,11,12a-octahydrobenzo[a]xanthene-9,10-dione.

Molecular Properties

Compound Name(4aS,6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,11,12a-octahydrobenzo[a]xanthene-9,10-dione
PubChem CID91935540
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(4aS,6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,11,12a-octahydrobenzo[a]xanthene-9,10-dione
SMILESCC1(C)CCC[C@]2(C)[C@H]3C=C4CC(=O)C(=O)C=C4O[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C21H28O3/c1-19(2)7-5-8-20(3)17(19)6-9-21(4)18(20)11-13-10-14(22)15(23)12-16(13)24-21/h11-12,17-18H,5-10H2,1-4H3/t17-,18+,20-,21-/m0/s1
InChIKeyOHNKHVXVPKMGCI-YHELAOLJSA-N
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4aS,6aS,12bS)-10-hydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-9-one
CID 162944819
(4aR,6aR,12aS,12bR)-10-methoxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-9-one
CID 22297841
(4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one
CID 71580669
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene
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(1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 12990582
(2S,3aR,4'S,5aS,9aS,9bR)-3a,4',6,6,9a-pentamethylspiro[1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2,5'-oxolane]-2'-one
CID 101289579
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 159370591
CID 59886608
CID 59886608
(6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one
CID 71447333
(3aR,3bR,5aR,9aS,9bS)-3b,6,6,9a-tetramethyl-3a,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][1]benzofuran-2-one
CID 162992082
(3aS,5aS,9aR,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 12838595
(4aR,10aS,10bR)-3,3,4a,7,7,10a-hexamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 134865617

Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,11,12a-octahydrobenzo[a]xanthene-9,10-dione?
The IUPAC name of (4aS,6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,11,12a-octahydrobenzo[a]xanthene-9,10-dione (CID 91935540) is (4aS,6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,11,12a-octahydrobenzo[a]xanthene-9,10-dione.
What is the SMILES notation for (4aS,6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,11,12a-octahydrobenzo[a]xanthene-9,10-dione?
The canonical SMILES for (4aS,6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,11,12a-octahydrobenzo[a]xanthene-9,10-dione is CC1(C)CCC[C@]2(C)[C@H]3C=C4CC(=O)C(=O)C=C4O[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (4aS,6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,11,12a-octahydrobenzo[a]xanthene-9,10-dione?
The InChIKey is OHNKHVXVPKMGCI-YHELAOLJSA-N. The full InChI is InChI=1S/C21H28O3/c1-19(2)7-5-8-20(3)17(19)6-9-21(4)18(20)11-13-10-14(22)15(23)12-16(13)24-21/h11-12,17-18H,5-10H2,1-4H3/t17-,18+,20-,21-/m0/s1.
What are the key properties of (4aS,6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,11,12a-octahydrobenzo[a]xanthene-9,10-dione?
(4aS,6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,11,12a-octahydrobenzo[a]xanthene-9,10-dione has a molecular weight of 328.45 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,11,12a-octahydrobenzo[a]xanthene-9,10-dione is sourced from PubChem (CID 91935540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).