triethyl (3aR,6S,8aS)-8a-methyl-4-methylidene-3,3a,5,6-tetrahydro-1H-azulene-2,2,6-tricarboxylate

C21H30O6 — CID 23630953

IUPACtriethyl (3aR,6S,8aS)-8a-methyl-4-methylidene-3,3a,5,6-tetrahydro-1H-azulene-2,2,6-tricarboxylate
SMILESC=C1C[C@H](C(=O)OCC)C=C[C@]2(C)CC(C(=O)OCC)(C(=O)OCC)C[C@H]12
InChIInChI=1S/C21H30O6/c1-6-25-17(22)15-9-10-20(5)13-21(18(23)26-7-2,19(24)27-8-3)12-16(20)14(4)11-15/h9-10,15-16H,4,6-8,11-13H2,1-3,5H3/t15-,16-,20-/m1/s1
InChIKeyLHOTVUOHWJKDBI-JXXFODFXSA-N
MW378.47 g/mol
LogP3.21
Rot. Bonds6

About triethyl (3aR,6S,8aS)-8a-methyl-4-methylidene-3,3a,5,6-tetrahydro-1H-azulene-2,2,6-tricarboxylate

triethyl (3aR,6S,8aS)-8a-methyl-4-methylidene-3,3a,5,6-tetrahydro-1H-azulene-2,2,6-tricarboxylate (PubChem CID 23630953) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is triethyl (3aR,6S,8aS)-8a-methyl-4-methylidene-3,3a,5,6-tetrahydro-1H-azulene-2,2,6-tricarboxylate.

Molecular Properties

Compound Nametriethyl (3aR,6S,8aS)-8a-methyl-4-methylidene-3,3a,5,6-tetrahydro-1H-azulene-2,2,6-tricarboxylate
PubChem CID23630953
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Nametriethyl (3aR,6S,8aS)-8a-methyl-4-methylidene-3,3a,5,6-tetrahydro-1H-azulene-2,2,6-tricarboxylate
SMILESC=C1C[C@H](C(=O)OCC)C=C[C@]2(C)CC(C(=O)OCC)(C(=O)OCC)C[C@H]12
InChIInChI=1S/C21H30O6/c1-6-25-17(22)15-9-10-20(5)13-21(18(23)26-7-2,19(24)27-8-3)12-16(20)14(4)11-15/h9-10,15-16H,4,6-8,11-13H2,1-3,5H3/t15-,16-,20-/m1/s1
InChIKeyLHOTVUOHWJKDBI-JXXFODFXSA-N
XLogP3.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triethyl (3aR,6S,8aS)-8a-methyl-4-methylidene-3,3a,5,6-tetrahydro-1H-azulene-2,2,6-tricarboxylate?
The IUPAC name of triethyl (3aR,6S,8aS)-8a-methyl-4-methylidene-3,3a,5,6-tetrahydro-1H-azulene-2,2,6-tricarboxylate (CID 23630953) is triethyl (3aR,6S,8aS)-8a-methyl-4-methylidene-3,3a,5,6-tetrahydro-1H-azulene-2,2,6-tricarboxylate.
What is the SMILES notation for triethyl (3aR,6S,8aS)-8a-methyl-4-methylidene-3,3a,5,6-tetrahydro-1H-azulene-2,2,6-tricarboxylate?
The canonical SMILES for triethyl (3aR,6S,8aS)-8a-methyl-4-methylidene-3,3a,5,6-tetrahydro-1H-azulene-2,2,6-tricarboxylate is C=C1C[C@H](C(=O)OCC)C=C[C@]2(C)CC(C(=O)OCC)(C(=O)OCC)C[C@H]12.
What is the InChIKey of triethyl (3aR,6S,8aS)-8a-methyl-4-methylidene-3,3a,5,6-tetrahydro-1H-azulene-2,2,6-tricarboxylate?
The InChIKey is LHOTVUOHWJKDBI-JXXFODFXSA-N. The full InChI is InChI=1S/C21H30O6/c1-6-25-17(22)15-9-10-20(5)13-21(18(23)26-7-2,19(24)27-8-3)12-16(20)14(4)11-15/h9-10,15-16H,4,6-8,11-13H2,1-3,5H3/t15-,16-,20-/m1/s1.
What are the key properties of triethyl (3aR,6S,8aS)-8a-methyl-4-methylidene-3,3a,5,6-tetrahydro-1H-azulene-2,2,6-tricarboxylate?
triethyl (3aR,6S,8aS)-8a-methyl-4-methylidene-3,3a,5,6-tetrahydro-1H-azulene-2,2,6-tricarboxylate has a molecular weight of 378.47 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (3aR,6S,8aS)-8a-methyl-4-methylidene-3,3a,5,6-tetrahydro-1H-azulene-2,2,6-tricarboxylate is sourced from PubChem (CID 23630953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).