[(2S,4R,8S,9S,10S,12R)-2,8,12-trimethyl-5,13-dioxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-1(14)-en-10-yl] 2-methylbut-2-enoate

C21H28O6 — CID 91430271

IUPAC[(2S,4R,8S,9S,10S,12R)-2,8,12-trimethyl-5,13-dioxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-1(14)-en-10-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)[C@@H](C)C[C@H]2C(=O)OC[C@@H](C)[C@H]12
InChIInChI=1S/C21H28O6/c1-6-11(2)19(23)26-16-9-21(5)17(22)8-15(27-21)12(3)7-14-18(16)13(4)10-25-20(14)24/h6,8,12-14,16,18H,7,9-10H2,1-5H3/t12-,13+,14+,16-,18-,21+/m0/s1
InChIKeyVUHGHSQSKAWCSB-LALVDLAWSA-N
MW376.45 g/mol
LogP2.96
Rot. Bonds2

About [(2S,4R,8S,9S,10S,12R)-2,8,12-trimethyl-5,13-dioxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-1(14)-en-10-yl] 2-methylbut-2-enoate

[(2S,4R,8S,9S,10S,12R)-2,8,12-trimethyl-5,13-dioxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-1(14)-en-10-yl] 2-methylbut-2-enoate (PubChem CID 91430271) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is [(2S,4R,8S,9S,10S,12R)-2,8,12-trimethyl-5,13-dioxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-1(14)-en-10-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2S,4R,8S,9S,10S,12R)-2,8,12-trimethyl-5,13-dioxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-1(14)-en-10-yl] 2-methylbut-2-enoate
PubChem CID91430271
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name[(2S,4R,8S,9S,10S,12R)-2,8,12-trimethyl-5,13-dioxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-1(14)-en-10-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)[C@@H](C)C[C@H]2C(=O)OC[C@@H](C)[C@H]12
InChIInChI=1S/C21H28O6/c1-6-11(2)19(23)26-16-9-21(5)17(22)8-15(27-21)12(3)7-14-18(16)13(4)10-25-20(14)24/h6,8,12-14,16,18H,7,9-10H2,1-5H3/t12-,13+,14+,16-,18-,21+/m0/s1
InChIKeyVUHGHSQSKAWCSB-LALVDLAWSA-N
XLogP2.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,4R,8S,9S,10S,12R)-2,8,12-trimethyl-5,13-dioxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-1(14)-en-10-yl] 2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,8S,9S,10S,12R)-2,8,12-trimethyl-5,13-dioxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-1(14)-en-10-yl] 2-methylbut-2-enoate?
The IUPAC name of [(2S,4R,8S,9S,10S,12R)-2,8,12-trimethyl-5,13-dioxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-1(14)-en-10-yl] 2-methylbut-2-enoate (CID 91430271) is [(2S,4R,8S,9S,10S,12R)-2,8,12-trimethyl-5,13-dioxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-1(14)-en-10-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [(2S,4R,8S,9S,10S,12R)-2,8,12-trimethyl-5,13-dioxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-1(14)-en-10-yl] 2-methylbut-2-enoate?
The canonical SMILES for [(2S,4R,8S,9S,10S,12R)-2,8,12-trimethyl-5,13-dioxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-1(14)-en-10-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)[C@@H](C)C[C@H]2C(=O)OC[C@@H](C)[C@H]12.
What is the InChIKey of [(2S,4R,8S,9S,10S,12R)-2,8,12-trimethyl-5,13-dioxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-1(14)-en-10-yl] 2-methylbut-2-enoate?
The InChIKey is VUHGHSQSKAWCSB-LALVDLAWSA-N. The full InChI is InChI=1S/C21H28O6/c1-6-11(2)19(23)26-16-9-21(5)17(22)8-15(27-21)12(3)7-14-18(16)13(4)10-25-20(14)24/h6,8,12-14,16,18H,7,9-10H2,1-5H3/t12-,13+,14+,16-,18-,21+/m0/s1.
What are the key properties of [(2S,4R,8S,9S,10S,12R)-2,8,12-trimethyl-5,13-dioxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-1(14)-en-10-yl] 2-methylbut-2-enoate?
[(2S,4R,8S,9S,10S,12R)-2,8,12-trimethyl-5,13-dioxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-1(14)-en-10-yl] 2-methylbut-2-enoate has a molecular weight of 376.45 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,8S,9S,10S,12R)-2,8,12-trimethyl-5,13-dioxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-1(14)-en-10-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 91430271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).