(7R,8aS,9R,10aR)-2,2,4,4,10a-pentamethyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-1,3-dione

C25H38O3 — CID 163085528

IUPAC(7R,8aS,9R,10aR)-2,2,4,4,10a-pentamethyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-1,3-dione
SMILESCC(C)C[C@H]1C2=C(O[C@]3(C)C=C[C@@H](C(C)C)C[C@@H]13)C(C)(C)C(=O)C(C)(C)C2=O
InChIInChI=1S/C25H38O3/c1-14(2)12-17-18-13-16(15(3)4)10-11-25(18,9)28-21-19(17)20(26)23(5,6)22(27)24(21,7)8/h10-11,14-18H,12-13H2,1-9H3/t16-,17-,18+,25-/m1/s1
InChIKeyBYYYEUMJHFRCAT-FFUKXMTKSA-N
MW386.58 g/mol
LogP5.74
Rot. Bonds3

About (7R,8aS,9R,10aR)-2,2,4,4,10a-pentamethyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-1,3-dione

(7R,8aS,9R,10aR)-2,2,4,4,10a-pentamethyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-1,3-dione (PubChem CID 163085528) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (7R,8aS,9R,10aR)-2,2,4,4,10a-pentamethyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-1,3-dione.

Molecular Properties

Compound Name(7R,8aS,9R,10aR)-2,2,4,4,10a-pentamethyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-1,3-dione
PubChem CID163085528
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(7R,8aS,9R,10aR)-2,2,4,4,10a-pentamethyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-1,3-dione
SMILESCC(C)C[C@H]1C2=C(O[C@]3(C)C=C[C@@H](C(C)C)C[C@@H]13)C(C)(C)C(=O)C(C)(C)C2=O
InChIInChI=1S/C25H38O3/c1-14(2)12-17-18-13-16(15(3)4)10-11-25(18,9)28-21-19(17)20(26)23(5,6)22(27)24(21,7)8/h10-11,14-18H,12-13H2,1-9H3/t16-,17-,18+,25-/m1/s1
InChIKeyBYYYEUMJHFRCAT-FFUKXMTKSA-N
XLogP5.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (7R,8aS,9R,10aR)-2,2,4,4,10a-pentamethyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS,9R,10aR)-2,2,4,4,10a-pentamethyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-1,3-dione?
The IUPAC name of (7R,8aS,9R,10aR)-2,2,4,4,10a-pentamethyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-1,3-dione (CID 163085528) is (7R,8aS,9R,10aR)-2,2,4,4,10a-pentamethyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-1,3-dione.
What is the SMILES notation for (7R,8aS,9R,10aR)-2,2,4,4,10a-pentamethyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-1,3-dione?
The canonical SMILES for (7R,8aS,9R,10aR)-2,2,4,4,10a-pentamethyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-1,3-dione is CC(C)C[C@H]1C2=C(O[C@]3(C)C=C[C@@H](C(C)C)C[C@@H]13)C(C)(C)C(=O)C(C)(C)C2=O.
What is the InChIKey of (7R,8aS,9R,10aR)-2,2,4,4,10a-pentamethyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-1,3-dione?
The InChIKey is BYYYEUMJHFRCAT-FFUKXMTKSA-N. The full InChI is InChI=1S/C25H38O3/c1-14(2)12-17-18-13-16(15(3)4)10-11-25(18,9)28-21-19(17)20(26)23(5,6)22(27)24(21,7)8/h10-11,14-18H,12-13H2,1-9H3/t16-,17-,18+,25-/m1/s1.
What are the key properties of (7R,8aS,9R,10aR)-2,2,4,4,10a-pentamethyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-1,3-dione?
(7R,8aS,9R,10aR)-2,2,4,4,10a-pentamethyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-1,3-dione has a molecular weight of 386.58 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS,9R,10aR)-2,2,4,4,10a-pentamethyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-1,3-dione is sourced from PubChem (CID 163085528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).