methyl 2-[(5S,8S,8aS)-3-chloro-8-methyl-2-oxo-4,5,8,8a-tetrahydro-1H-azulen-5-yl]prop-2-enoate

C15H17ClO3 — CID 101481522

IUPACmethyl 2-[(5S,8S,8aS)-3-chloro-8-methyl-2-oxo-4,5,8,8a-tetrahydro-1H-azulen-5-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1C=C[C@H](C)[C@@H]2CC(=O)C(Cl)=C2C1
InChIInChI=1S/C15H17ClO3/c1-8-4-5-10(9(2)15(18)19-3)6-12-11(8)7-13(17)14(12)16/h4-5,8,10-11H,2,6-7H2,1,3H3/t8-,10+,11-/m0/s1
InChIKeyNKSKEWFYJMZLJG-GDPRMGEGSA-N
MW280.75 g/mol
LogP3.01
Rot. Bonds2

About methyl 2-[(5S,8S,8aS)-3-chloro-8-methyl-2-oxo-4,5,8,8a-tetrahydro-1H-azulen-5-yl]prop-2-enoate

methyl 2-[(5S,8S,8aS)-3-chloro-8-methyl-2-oxo-4,5,8,8a-tetrahydro-1H-azulen-5-yl]prop-2-enoate (PubChem CID 101481522) has the molecular formula C15H17ClO3 and a molecular weight of 280.75 g/mol. Its IUPAC name is methyl 2-[(5S,8S,8aS)-3-chloro-8-methyl-2-oxo-4,5,8,8a-tetrahydro-1H-azulen-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(5S,8S,8aS)-3-chloro-8-methyl-2-oxo-4,5,8,8a-tetrahydro-1H-azulen-5-yl]prop-2-enoate
PubChem CID101481522
Molecular FormulaC15H17ClO3
Molecular Weight280.75 g/mol
Exact Mass280.09
IUPAC Namemethyl 2-[(5S,8S,8aS)-3-chloro-8-methyl-2-oxo-4,5,8,8a-tetrahydro-1H-azulen-5-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1C=C[C@H](C)[C@@H]2CC(=O)C(Cl)=C2C1
InChIInChI=1S/C15H17ClO3/c1-8-4-5-10(9(2)15(18)19-3)6-12-11(8)7-13(17)14(12)16/h4-5,8,10-11H,2,6-7H2,1,3H3/t8-,10+,11-/m0/s1
InChIKeyNKSKEWFYJMZLJG-GDPRMGEGSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5S,8S,8aS)-3-chloro-8-methyl-2-oxo-4,5,8,8a-tetrahydro-1H-azulen-5-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(5S,8S,8aS)-3-chloro-8-methyl-2-oxo-4,5,8,8a-tetrahydro-1H-azulen-5-yl]prop-2-enoate (CID 101481522) is methyl 2-[(5S,8S,8aS)-3-chloro-8-methyl-2-oxo-4,5,8,8a-tetrahydro-1H-azulen-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(5S,8S,8aS)-3-chloro-8-methyl-2-oxo-4,5,8,8a-tetrahydro-1H-azulen-5-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(5S,8S,8aS)-3-chloro-8-methyl-2-oxo-4,5,8,8a-tetrahydro-1H-azulen-5-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1C=C[C@H](C)[C@@H]2CC(=O)C(Cl)=C2C1.
What is the InChIKey of methyl 2-[(5S,8S,8aS)-3-chloro-8-methyl-2-oxo-4,5,8,8a-tetrahydro-1H-azulen-5-yl]prop-2-enoate?
The InChIKey is NKSKEWFYJMZLJG-GDPRMGEGSA-N. The full InChI is InChI=1S/C15H17ClO3/c1-8-4-5-10(9(2)15(18)19-3)6-12-11(8)7-13(17)14(12)16/h4-5,8,10-11H,2,6-7H2,1,3H3/t8-,10+,11-/m0/s1.
What are the key properties of methyl 2-[(5S,8S,8aS)-3-chloro-8-methyl-2-oxo-4,5,8,8a-tetrahydro-1H-azulen-5-yl]prop-2-enoate?
methyl 2-[(5S,8S,8aS)-3-chloro-8-methyl-2-oxo-4,5,8,8a-tetrahydro-1H-azulen-5-yl]prop-2-enoate has a molecular weight of 280.75 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5S,8S,8aS)-3-chloro-8-methyl-2-oxo-4,5,8,8a-tetrahydro-1H-azulen-5-yl]prop-2-enoate is sourced from PubChem (CID 101481522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).