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

C23H40O4 — CID 134493888

IUPAC(1S,4aS)-1,3,3,6,6,6a,8,9,9a,10-decamethyl-5,7,8,9,10,10a-hexahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid
SMILESCC1CC2(C)C(C)(C)C[C@@H]3OC(C)(C)O[C@](C)(C(=O)O)C3C(C)C2(C)C1C
InChIInChI=1S/C23H40O4/c1-13-11-21(8)19(4,5)12-16-17(15(3)22(21,9)14(13)2)23(10,18(24)25)27-20(6,7)26-16/h13-17H,11-12H2,1-10H3,(H,24,25)/t13?,14?,15?,16-,17?,21?,22?,23-/m0/s1
InChIKeyYJCMJRNPZHRDJX-NXMLEQDFSA-N
MW380.57 g/mol
LogP5.35
Rot. Bonds1

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

(1S,4aS)-1,3,3,6,6,6a,8,9,9a,10-decamethyl-5,7,8,9,10,10a-hexahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid (PubChem CID 134493888) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is (1S,4aS)-1,3,3,6,6,6a,8,9,9a,10-decamethyl-5,7,8,9,10,10a-hexahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS)-1,3,3,6,6,6a,8,9,9a,10-decamethyl-5,7,8,9,10,10a-hexahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid
PubChem CID134493888
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name(1S,4aS)-1,3,3,6,6,6a,8,9,9a,10-decamethyl-5,7,8,9,10,10a-hexahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid
SMILESCC1CC2(C)C(C)(C)C[C@@H]3OC(C)(C)O[C@](C)(C(=O)O)C3C(C)C2(C)C1C
InChIInChI=1S/C23H40O4/c1-13-11-21(8)19(4,5)12-16-17(15(3)22(21,9)14(13)2)23(10,18(24)25)27-20(6,7)26-16/h13-17H,11-12H2,1-10H3,(H,24,25)/t13?,14?,15?,16-,17?,21?,22?,23-/m0/s1
InChIKeyYJCMJRNPZHRDJX-NXMLEQDFSA-N
XLogP5.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,4aS)-1,3,3,6,6,6a,8,9,9a,10-decamethyl-5,7,8,9,10,10a-hexahydro-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,8,9,9a,10-decamethyl-5,7,8,9,10,10a-hexahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid?
The IUPAC name of (1S,4aS)-1,3,3,6,6,6a,8,9,9a,10-decamethyl-5,7,8,9,10,10a-hexahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid (CID 134493888) is (1S,4aS)-1,3,3,6,6,6a,8,9,9a,10-decamethyl-5,7,8,9,10,10a-hexahydro-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,8,9,9a,10-decamethyl-5,7,8,9,10,10a-hexahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid?
The canonical SMILES for (1S,4aS)-1,3,3,6,6,6a,8,9,9a,10-decamethyl-5,7,8,9,10,10a-hexahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid is CC1CC2(C)C(C)(C)C[C@@H]3OC(C)(C)O[C@](C)(C(=O)O)C3C(C)C2(C)C1C.
What is the InChIKey of (1S,4aS)-1,3,3,6,6,6a,8,9,9a,10-decamethyl-5,7,8,9,10,10a-hexahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid?
The InChIKey is YJCMJRNPZHRDJX-NXMLEQDFSA-N. The full InChI is InChI=1S/C23H40O4/c1-13-11-21(8)19(4,5)12-16-17(15(3)22(21,9)14(13)2)23(10,18(24)25)27-20(6,7)26-16/h13-17H,11-12H2,1-10H3,(H,24,25)/t13?,14?,15?,16-,17?,21?,22?,23-/m0/s1.
What are the key properties of (1S,4aS)-1,3,3,6,6,6a,8,9,9a,10-decamethyl-5,7,8,9,10,10a-hexahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid?
(1S,4aS)-1,3,3,6,6,6a,8,9,9a,10-decamethyl-5,7,8,9,10,10a-hexahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid has a molecular weight of 380.57 g/mol, XLogP of 5.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS)-1,3,3,6,6,6a,8,9,9a,10-decamethyl-5,7,8,9,10,10a-hexahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid is sourced from PubChem (CID 134493888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).