(2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylbut-2-enoate

C20H26O6 — CID 162853790

IUPAC(2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylbut-2-enoate
SMILESC=C1C(=O)OC2CC(COC(=O)C(C)=CC)=CCCC3(C)OC3C(O)C12
InChIInChI=1S/C20H26O6/c1-5-11(2)18(22)24-10-13-7-6-8-20(4)17(26-20)16(21)15-12(3)19(23)25-14(15)9-13/h5,7,14-17,21H,3,6,8-10H2,1-2,4H3
InChIKeyKDWPCCAWYRSQIW-UHFFFAOYSA-N
MW362.42 g/mol
LogP2.22
Rot. Bonds3

About (2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylbut-2-enoate

(2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylbut-2-enoate (PubChem CID 162853790) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylbut-2-enoate.

Molecular Properties

Compound Name(2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylbut-2-enoate
PubChem CID162853790
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylbut-2-enoate
SMILESC=C1C(=O)OC2CC(COC(=O)C(C)=CC)=CCCC3(C)OC3C(O)C12
InChIInChI=1S/C20H26O6/c1-5-11(2)18(22)24-10-13-7-6-8-20(4)17(26-20)16(21)15-12(3)19(23)25-14(15)9-13/h5,7,14-17,21H,3,6,8-10H2,1-2,4H3
InChIKeyKDWPCCAWYRSQIW-UHFFFAOYSA-N
XLogP2.22
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylbut-2-enoate?
The IUPAC name of (2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylbut-2-enoate (CID 162853790) is (2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylbut-2-enoate.
What is the SMILES notation for (2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylbut-2-enoate?
The canonical SMILES for (2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylbut-2-enoate is C=C1C(=O)OC2CC(COC(=O)C(C)=CC)=CCCC3(C)OC3C(O)C12.
What is the InChIKey of (2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylbut-2-enoate?
The InChIKey is KDWPCCAWYRSQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-5-11(2)18(22)24-10-13-7-6-8-20(4)17(26-20)16(21)15-12(3)19(23)25-14(15)9-13/h5,7,14-17,21H,3,6,8-10H2,1-2,4H3.
What are the key properties of (2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylbut-2-enoate?
(2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylbut-2-enoate has a molecular weight of 362.42 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylbut-2-enoate is sourced from PubChem (CID 162853790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).