(3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl) acetate

C22H32O6 — CID 162914436

IUPAC(3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl) acetate
SMILESC=C1C(=O)OC2(C)CCC1CC(O)C(C)=CCC=C(C)C(O)CC2OC(C)=O
InChIInChI=1S/C22H32O6/c1-13-7-6-8-14(2)19(25)12-20(27-16(4)23)22(5)10-9-17(11-18(13)24)15(3)21(26)28-22/h7-8,17-20,24-25H,3,6,9-12H2,1-2,4-5H3
InChIKeyXXUJTWRIQFZTRB-UHFFFAOYSA-N
MW392.49 g/mol
LogP2.98
Rot. Bonds1

About (3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl) acetate

(3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl) acetate (PubChem CID 162914436) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is (3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl) acetate.

Molecular Properties

Compound Name(3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl) acetate
PubChem CID162914436
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name(3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl) acetate
SMILESC=C1C(=O)OC2(C)CCC1CC(O)C(C)=CCC=C(C)C(O)CC2OC(C)=O
InChIInChI=1S/C22H32O6/c1-13-7-6-8-14(2)19(25)12-20(27-16(4)23)22(5)10-9-17(11-18(13)24)15(3)21(26)28-22/h7-8,17-20,24-25H,3,6,9-12H2,1-2,4-5H3
InChIKeyXXUJTWRIQFZTRB-UHFFFAOYSA-N
XLogP2.98
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl) acetate?
The IUPAC name of (3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl) acetate (CID 162914436) is (3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl) acetate.
What is the SMILES notation for (3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl) acetate?
The canonical SMILES for (3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl) acetate is C=C1C(=O)OC2(C)CCC1CC(O)C(C)=CCC=C(C)C(O)CC2OC(C)=O.
What is the InChIKey of (3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl) acetate?
The InChIKey is XXUJTWRIQFZTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6/c1-13-7-6-8-14(2)19(25)12-20(27-16(4)23)22(5)10-9-17(11-18(13)24)15(3)21(26)28-22/h7-8,17-20,24-25H,3,6,9-12H2,1-2,4-5H3.
What are the key properties of (3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl) acetate?
(3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl) acetate has a molecular weight of 392.49 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl) acetate is sourced from PubChem (CID 162914436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).