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

C26H32O6 — CID 166634814

IUPAC[(2R,4R,8R,9S,13R)-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-prop-2-enoyloxy-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CC[C@@H](OC(=O)C=C)[C@@]2(C)C(=O)CC[C@@H]2C=C1C(=O)C2=C
InChIInChI=1S/C26H32O6/c1-7-22(28)31-18-14-19-25(4,5)12-11-21(32-23(29)8-2)26(19,6)20(27)10-9-16-13-17(18)24(30)15(16)3/h7-8,13,16,18-19,21H,1-3,9-12,14H2,4-6H3/t16-,18-,19-,21-,26-/m1/s1
InChIKeyNIKVKYFZVCZWCS-OOJSWDJXSA-N
MW440.54 g/mol
LogP4.06
Rot. Bonds4

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

[(2R,4R,8R,9S,13R)-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-prop-2-enoyloxy-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] prop-2-enoate (PubChem CID 166634814) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is [(2R,4R,8R,9S,13R)-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-prop-2-enoyloxy-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] prop-2-enoate.

Molecular Properties

Compound Name[(2R,4R,8R,9S,13R)-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-prop-2-enoyloxy-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] prop-2-enoate
PubChem CID166634814
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name[(2R,4R,8R,9S,13R)-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-prop-2-enoyloxy-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CC[C@@H](OC(=O)C=C)[C@@]2(C)C(=O)CC[C@@H]2C=C1C(=O)C2=C
InChIInChI=1S/C26H32O6/c1-7-22(28)31-18-14-19-25(4,5)12-11-21(32-23(29)8-2)26(19,6)20(27)10-9-16-13-17(18)24(30)15(16)3/h7-8,13,16,18-19,21H,1-3,9-12,14H2,4-6H3/t16-,18-,19-,21-,26-/m1/s1
InChIKeyNIKVKYFZVCZWCS-OOJSWDJXSA-N
XLogP4.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,4R,8R,9S,13R)-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-prop-2-enoyloxy-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,8R,9S,13R)-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-prop-2-enoyloxy-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] prop-2-enoate?
The IUPAC name of [(2R,4R,8R,9S,13R)-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-prop-2-enoyloxy-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] prop-2-enoate (CID 166634814) is [(2R,4R,8R,9S,13R)-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-prop-2-enoyloxy-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] prop-2-enoate.
What is the SMILES notation for [(2R,4R,8R,9S,13R)-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-prop-2-enoyloxy-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] prop-2-enoate?
The canonical SMILES for [(2R,4R,8R,9S,13R)-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-prop-2-enoyloxy-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] prop-2-enoate is C=CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CC[C@@H](OC(=O)C=C)[C@@]2(C)C(=O)CC[C@@H]2C=C1C(=O)C2=C.
What is the InChIKey of [(2R,4R,8R,9S,13R)-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-prop-2-enoyloxy-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] prop-2-enoate?
The InChIKey is NIKVKYFZVCZWCS-OOJSWDJXSA-N. The full InChI is InChI=1S/C26H32O6/c1-7-22(28)31-18-14-19-25(4,5)12-11-21(32-23(29)8-2)26(19,6)20(27)10-9-16-13-17(18)24(30)15(16)3/h7-8,13,16,18-19,21H,1-3,9-12,14H2,4-6H3/t16-,18-,19-,21-,26-/m1/s1.
What are the key properties of [(2R,4R,8R,9S,13R)-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-prop-2-enoyloxy-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] prop-2-enoate?
[(2R,4R,8R,9S,13R)-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-prop-2-enoyloxy-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] prop-2-enoate has a molecular weight of 440.54 g/mol, XLogP of 4.06, 4 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)-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-prop-2-enoyloxy-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] prop-2-enoate is sourced from PubChem (CID 166634814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).