(1S,4aS)-1,3,3,6,6,6a,9,9a,10,10a-decamethyl-8-oxo-5,7,9,10-tetrahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid

C23H38O5 — CID 134232352

IUPAC(1S,4aS)-1,3,3,6,6,6a,9,9a,10,10a-decamethyl-8-oxo-5,7,9,10-tetrahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid
SMILESCC1C(=O)CC2(C)C(C)(C)C[C@@H]3OC(C)(C)O[C@](C)(C(=O)O)C3(C)C(C)C12C
InChIInChI=1S/C23H38O5/c1-13-15(24)11-20(7)18(3,4)12-16-22(9,14(2)21(13,20)8)23(10,17(25)26)28-19(5,6)27-16/h13-14,16H,11-12H2,1-10H3,(H,25,26)/t13?,14?,16-,20?,21?,22?,23+/m0/s1
InChIKeyAIJMUAZEWUKGKI-WIUSLXDVSA-N
MW394.55 g/mol
LogP4.68
Rot. Bonds1

About (1S,4aS)-1,3,3,6,6,6a,9,9a,10,10a-decamethyl-8-oxo-5,7,9,10-tetrahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid

(1S,4aS)-1,3,3,6,6,6a,9,9a,10,10a-decamethyl-8-oxo-5,7,9,10-tetrahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid (PubChem CID 134232352) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is (1S,4aS)-1,3,3,6,6,6a,9,9a,10,10a-decamethyl-8-oxo-5,7,9,10-tetrahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS)-1,3,3,6,6,6a,9,9a,10,10a-decamethyl-8-oxo-5,7,9,10-tetrahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid
PubChem CID134232352
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name(1S,4aS)-1,3,3,6,6,6a,9,9a,10,10a-decamethyl-8-oxo-5,7,9,10-tetrahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid
SMILESCC1C(=O)CC2(C)C(C)(C)C[C@@H]3OC(C)(C)O[C@](C)(C(=O)O)C3(C)C(C)C12C
InChIInChI=1S/C23H38O5/c1-13-15(24)11-20(7)18(3,4)12-16-22(9,14(2)21(13,20)8)23(10,17(25)26)28-19(5,6)27-16/h13-14,16H,11-12H2,1-10H3,(H,25,26)/t13?,14?,16-,20?,21?,22?,23+/m0/s1
InChIKeyAIJMUAZEWUKGKI-WIUSLXDVSA-N
XLogP4.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4aS)-1,3,3,6,6,6a,9,9a,10,10a-decamethyl-8-oxo-5,7,9,10-tetrahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS)-1,3,3,6,6,6a,9,9a,10,10a-decamethyl-8-oxo-5,7,9,10-tetrahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid?
The IUPAC name of (1S,4aS)-1,3,3,6,6,6a,9,9a,10,10a-decamethyl-8-oxo-5,7,9,10-tetrahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid (CID 134232352) is (1S,4aS)-1,3,3,6,6,6a,9,9a,10,10a-decamethyl-8-oxo-5,7,9,10-tetrahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid.
What is the SMILES notation for (1S,4aS)-1,3,3,6,6,6a,9,9a,10,10a-decamethyl-8-oxo-5,7,9,10-tetrahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid?
The canonical SMILES for (1S,4aS)-1,3,3,6,6,6a,9,9a,10,10a-decamethyl-8-oxo-5,7,9,10-tetrahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid is CC1C(=O)CC2(C)C(C)(C)C[C@@H]3OC(C)(C)O[C@](C)(C(=O)O)C3(C)C(C)C12C.
What is the InChIKey of (1S,4aS)-1,3,3,6,6,6a,9,9a,10,10a-decamethyl-8-oxo-5,7,9,10-tetrahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid?
The InChIKey is AIJMUAZEWUKGKI-WIUSLXDVSA-N. The full InChI is InChI=1S/C23H38O5/c1-13-15(24)11-20(7)18(3,4)12-16-22(9,14(2)21(13,20)8)23(10,17(25)26)28-19(5,6)27-16/h13-14,16H,11-12H2,1-10H3,(H,25,26)/t13?,14?,16-,20?,21?,22?,23+/m0/s1.
What are the key properties of (1S,4aS)-1,3,3,6,6,6a,9,9a,10,10a-decamethyl-8-oxo-5,7,9,10-tetrahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid?
(1S,4aS)-1,3,3,6,6,6a,9,9a,10,10a-decamethyl-8-oxo-5,7,9,10-tetrahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid has a molecular weight of 394.55 g/mol, XLogP of 4.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS)-1,3,3,6,6,6a,9,9a,10,10a-decamethyl-8-oxo-5,7,9,10-tetrahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid is sourced from PubChem (CID 134232352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).