dimethyl (3aS,6S,8aR)-6-acetyloxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate

C19H24O6 — CID 11783005

IUPACdimethyl (3aS,6S,8aR)-6-acetyloxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate
SMILESC=C(C)C1=CC(C(=O)OC)(C(=O)OC)[C@@H]2CC[C@H](OC(C)=O)C=C[C@H]12
InChIInChI=1S/C19H24O6/c1-11(2)15-10-19(17(21)23-4,18(22)24-5)16-9-7-13(25-12(3)20)6-8-14(15)16/h6,8,10,13-14,16H,1,7,9H2,2-5H3/t13-,14-,16-/m1/s1
InChIKeyVGZJDQKZACGACS-IIAWOOMASA-N
MW348.40 g/mol
LogP2.35
Rot. Bonds4

About dimethyl (3aS,6S,8aR)-6-acetyloxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate

dimethyl (3aS,6S,8aR)-6-acetyloxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate (PubChem CID 11783005) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is dimethyl (3aS,6S,8aR)-6-acetyloxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6S,8aR)-6-acetyloxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate
PubChem CID11783005
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Namedimethyl (3aS,6S,8aR)-6-acetyloxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate
SMILESC=C(C)C1=CC(C(=O)OC)(C(=O)OC)[C@@H]2CC[C@H](OC(C)=O)C=C[C@H]12
InChIInChI=1S/C19H24O6/c1-11(2)15-10-19(17(21)23-4,18(22)24-5)16-9-7-13(25-12(3)20)6-8-14(15)16/h6,8,10,13-14,16H,1,7,9H2,2-5H3/t13-,14-,16-/m1/s1
InChIKeyVGZJDQKZACGACS-IIAWOOMASA-N
XLogP2.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.35
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 dimethyl (3aS,6S,8aR)-6-acetyloxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3aS,6S,8aR)-6-acetyloxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate (CID 11783005) is dimethyl (3aS,6S,8aR)-6-acetyloxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6S,8aR)-6-acetyloxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6S,8aR)-6-acetyloxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate is C=C(C)C1=CC(C(=O)OC)(C(=O)OC)[C@@H]2CC[C@H](OC(C)=O)C=C[C@H]12.
What is the InChIKey of dimethyl (3aS,6S,8aR)-6-acetyloxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate?
The InChIKey is VGZJDQKZACGACS-IIAWOOMASA-N. The full InChI is InChI=1S/C19H24O6/c1-11(2)15-10-19(17(21)23-4,18(22)24-5)16-9-7-13(25-12(3)20)6-8-14(15)16/h6,8,10,13-14,16H,1,7,9H2,2-5H3/t13-,14-,16-/m1/s1.
What are the key properties of dimethyl (3aS,6S,8aR)-6-acetyloxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate?
dimethyl (3aS,6S,8aR)-6-acetyloxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,6S,8aR)-6-acetyloxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate is sourced from PubChem (CID 11783005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).