hexamethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,5,7,7-hexacarboxylate

C24H28O12 — CID 135053886

IUPAChexamethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,5,7,7-hexacarboxylate
SMILESCOC(=O)C1=C2CC(C(=O)OC)(C(=O)OC)C[C@H]2[C@@H]2CC(C(=O)OC)(C(=O)OC)CC2=C1C(=O)OC
InChIInChI=1S/C24H28O12/c1-31-17(25)15-13-9-23(19(27)33-3,20(28)34-4)7-11(13)12-8-24(21(29)35-5,22(30)36-6)10-14(12)16(15)18(26)32-2/h11-12H,7-10H2,1-6H3/t11-,12-/m0/s1
InChIKeyZAUQDZFAJBOVBU-RYUDHWBXSA-N
MW508.48 g/mol
LogP0.42
Rot. Bonds6

About hexamethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,5,7,7-hexacarboxylate

hexamethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,5,7,7-hexacarboxylate (PubChem CID 135053886) has the molecular formula C24H28O12 and a molecular weight of 508.48 g/mol. Its IUPAC name is hexamethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,5,7,7-hexacarboxylate.

Molecular Properties

Compound Namehexamethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,5,7,7-hexacarboxylate
PubChem CID135053886
Molecular FormulaC24H28O12
Molecular Weight508.48 g/mol
Exact Mass508.16
IUPAC Namehexamethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,5,7,7-hexacarboxylate
SMILESCOC(=O)C1=C2CC(C(=O)OC)(C(=O)OC)C[C@H]2[C@@H]2CC(C(=O)OC)(C(=O)OC)CC2=C1C(=O)OC
InChIInChI=1S/C24H28O12/c1-31-17(25)15-13-9-23(19(27)33-3,20(28)34-4)7-11(13)12-8-24(21(29)35-5,22(30)36-6)10-14(12)16(15)18(26)32-2/h11-12H,7-10H2,1-6H3/t11-,12-/m0/s1
InChIKeyZAUQDZFAJBOVBU-RYUDHWBXSA-N
XLogP0.42
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.48
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexamethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,5,7,7-hexacarboxylate?
The IUPAC name of hexamethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,5,7,7-hexacarboxylate (CID 135053886) is hexamethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,5,7,7-hexacarboxylate.
What is the SMILES notation for hexamethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,5,7,7-hexacarboxylate?
The canonical SMILES for hexamethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,5,7,7-hexacarboxylate is COC(=O)C1=C2CC(C(=O)OC)(C(=O)OC)C[C@H]2[C@@H]2CC(C(=O)OC)(C(=O)OC)CC2=C1C(=O)OC.
What is the InChIKey of hexamethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,5,7,7-hexacarboxylate?
The InChIKey is ZAUQDZFAJBOVBU-RYUDHWBXSA-N. The full InChI is InChI=1S/C24H28O12/c1-31-17(25)15-13-9-23(19(27)33-3,20(28)34-4)7-11(13)12-8-24(21(29)35-5,22(30)36-6)10-14(12)16(15)18(26)32-2/h11-12H,7-10H2,1-6H3/t11-,12-/m0/s1.
What are the key properties of hexamethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,5,7,7-hexacarboxylate?
hexamethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,5,7,7-hexacarboxylate has a molecular weight of 508.48 g/mol, XLogP of 0.42, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexamethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,5,7,7-hexacarboxylate is sourced from PubChem (CID 135053886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).