[(2R,4R,8R,9S,13R)-8-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate

C24H31ClO6 — CID 166628230

IUPAC[(2R,4R,8R,9S,13R)-8-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate
SMILESC=C1C(=O)C2=C[C@H]1CCC(=O)[C@@]1(C)[C@H](C[C@H]2OC(=O)CCl)C(C)(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C24H31ClO6/c1-13-15-6-7-19(27)24(5)18(23(3,4)9-8-20(24)30-14(2)26)11-17(31-21(28)12-25)16(10-15)22(13)29/h10,15,17-18,20H,1,6-9,11-12H2,2-5H3/t15-,17-,18-,20-,24-/m1/s1
InChIKeyVXLGDIOGKPLSSF-VEIYPLLESA-N
MW450.96 g/mol
LogP3.95
Rot. Bonds3

About [(2R,4R,8R,9S,13R)-8-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate

[(2R,4R,8R,9S,13R)-8-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate (PubChem CID 166628230) has the molecular formula C24H31ClO6 and a molecular weight of 450.96 g/mol. Its IUPAC name is [(2R,4R,8R,9S,13R)-8-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate.

Molecular Properties

Compound Name[(2R,4R,8R,9S,13R)-8-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate
PubChem CID166628230
Molecular FormulaC24H31ClO6
Molecular Weight450.96 g/mol
Exact Mass450.18
IUPAC Name[(2R,4R,8R,9S,13R)-8-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate
SMILESC=C1C(=O)C2=C[C@H]1CCC(=O)[C@@]1(C)[C@H](C[C@H]2OC(=O)CCl)C(C)(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C24H31ClO6/c1-13-15-6-7-19(27)24(5)18(23(3,4)9-8-20(24)30-14(2)26)11-17(31-21(28)12-25)16(10-15)22(13)29/h10,15,17-18,20H,1,6-9,11-12H2,2-5H3/t15-,17-,18-,20-,24-/m1/s1
InChIKeyVXLGDIOGKPLSSF-VEIYPLLESA-N
XLogP3.95
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.96
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,8R,9S,13R)-8-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate?
The IUPAC name of [(2R,4R,8R,9S,13R)-8-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate (CID 166628230) is [(2R,4R,8R,9S,13R)-8-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate.
What is the SMILES notation for [(2R,4R,8R,9S,13R)-8-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate?
The canonical SMILES for [(2R,4R,8R,9S,13R)-8-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate is C=C1C(=O)C2=C[C@H]1CCC(=O)[C@@]1(C)[C@H](C[C@H]2OC(=O)CCl)C(C)(C)CC[C@H]1OC(C)=O.
What is the InChIKey of [(2R,4R,8R,9S,13R)-8-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate?
The InChIKey is VXLGDIOGKPLSSF-VEIYPLLESA-N. The full InChI is InChI=1S/C24H31ClO6/c1-13-15-6-7-19(27)24(5)18(23(3,4)9-8-20(24)30-14(2)26)11-17(31-21(28)12-25)16(10-15)22(13)29/h10,15,17-18,20H,1,6-9,11-12H2,2-5H3/t15-,17-,18-,20-,24-/m1/s1.
What are the key properties of [(2R,4R,8R,9S,13R)-8-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate?
[(2R,4R,8R,9S,13R)-8-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate has a molecular weight of 450.96 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,8R,9S,13R)-8-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate is sourced from PubChem (CID 166628230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).