(12-hydroxy-1,5,11-trimethyl-7-oxo-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl) 3-methylbut-2-enoate

C25H34O5 — CID 85102917

IUPAC(12-hydroxy-1,5,11-trimethyl-7-oxo-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1CC2C(C)=CC(=O)C(C(C)C)C2C=C(C)C2(O)C=CC1(C)O2
InChIInChI=1S/C25H34O5/c1-14(2)10-22(27)29-21-13-18-16(5)11-20(26)23(15(3)4)19(18)12-17(6)25(28)9-8-24(21,7)30-25/h8-12,15,18-19,21,23,28H,13H2,1-7H3
InChIKeyXGCVFFUGHHOOJA-UHFFFAOYSA-N
MW414.54 g/mol
LogP4.28
Rot. Bonds3

About (12-hydroxy-1,5,11-trimethyl-7-oxo-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl) 3-methylbut-2-enoate

(12-hydroxy-1,5,11-trimethyl-7-oxo-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl) 3-methylbut-2-enoate (PubChem CID 85102917) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is (12-hydroxy-1,5,11-trimethyl-7-oxo-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl) 3-methylbut-2-enoate.

Molecular Properties

Compound Name(12-hydroxy-1,5,11-trimethyl-7-oxo-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl) 3-methylbut-2-enoate
PubChem CID85102917
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name(12-hydroxy-1,5,11-trimethyl-7-oxo-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1CC2C(C)=CC(=O)C(C(C)C)C2C=C(C)C2(O)C=CC1(C)O2
InChIInChI=1S/C25H34O5/c1-14(2)10-22(27)29-21-13-18-16(5)11-20(26)23(15(3)4)19(18)12-17(6)25(28)9-8-24(21,7)30-25/h8-12,15,18-19,21,23,28H,13H2,1-7H3
InChIKeyXGCVFFUGHHOOJA-UHFFFAOYSA-N
XLogP4.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (12-hydroxy-1,5,11-trimethyl-7-oxo-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl) 3-methylbut-2-enoate?
The IUPAC name of (12-hydroxy-1,5,11-trimethyl-7-oxo-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl) 3-methylbut-2-enoate (CID 85102917) is (12-hydroxy-1,5,11-trimethyl-7-oxo-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl) 3-methylbut-2-enoate.
What is the SMILES notation for (12-hydroxy-1,5,11-trimethyl-7-oxo-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl) 3-methylbut-2-enoate?
The canonical SMILES for (12-hydroxy-1,5,11-trimethyl-7-oxo-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl) 3-methylbut-2-enoate is CC(C)=CC(=O)OC1CC2C(C)=CC(=O)C(C(C)C)C2C=C(C)C2(O)C=CC1(C)O2.
What is the InChIKey of (12-hydroxy-1,5,11-trimethyl-7-oxo-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl) 3-methylbut-2-enoate?
The InChIKey is XGCVFFUGHHOOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O5/c1-14(2)10-22(27)29-21-13-18-16(5)11-20(26)23(15(3)4)19(18)12-17(6)25(28)9-8-24(21,7)30-25/h8-12,15,18-19,21,23,28H,13H2,1-7H3.
What are the key properties of (12-hydroxy-1,5,11-trimethyl-7-oxo-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl) 3-methylbut-2-enoate?
(12-hydroxy-1,5,11-trimethyl-7-oxo-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl) 3-methylbut-2-enoate has a molecular weight of 414.54 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12-hydroxy-1,5,11-trimethyl-7-oxo-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl) 3-methylbut-2-enoate is sourced from PubChem (CID 85102917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).