[(1S,2E,6S,8S,11E)-3,8,12-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-16-yl]methyl acetate

C22H32O4 — CID 10522552

IUPAC[(1S,2E,6S,8S,11E)-3,8,12-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-16-yl]methyl acetate
SMILESCC(=O)OCC1=C2CC/C(C)=C/CC[C@]3(C)O[C@H]3CC/C(C)=C/[C@@H]2OC1
InChIInChI=1S/C22H32O4/c1-15-6-5-11-22(4)21(26-22)10-8-16(2)12-20-19(9-7-15)18(14-25-20)13-24-17(3)23/h6,12,20-21H,5,7-11,13-14H2,1-4H3/b15-6+,16-12+/t20-,21-,22-/m0/s1
InChIKeyTXHSJFIFLNLZSW-RIFUYFBSSA-N
MW360.49 g/mol
LogP4.65
Rot. Bonds2

About [(1S,2E,6S,8S,11E)-3,8,12-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-16-yl]methyl acetate

[(1S,2E,6S,8S,11E)-3,8,12-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-16-yl]methyl acetate (PubChem CID 10522552) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(1S,2E,6S,8S,11E)-3,8,12-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-16-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2E,6S,8S,11E)-3,8,12-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-16-yl]methyl acetate
PubChem CID10522552
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(1S,2E,6S,8S,11E)-3,8,12-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-16-yl]methyl acetate
SMILESCC(=O)OCC1=C2CC/C(C)=C/CC[C@]3(C)O[C@H]3CC/C(C)=C/[C@@H]2OC1
InChIInChI=1S/C22H32O4/c1-15-6-5-11-22(4)21(26-22)10-8-16(2)12-20-19(9-7-15)18(14-25-20)13-24-17(3)23/h6,12,20-21H,5,7-11,13-14H2,1-4H3/b15-6+,16-12+/t20-,21-,22-/m0/s1
InChIKeyTXHSJFIFLNLZSW-RIFUYFBSSA-N
XLogP4.65
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2E,6S,8S,11E)-3,8,12-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-16-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2E,6S,8S,11E)-3,8,12-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-16-yl]methyl acetate?
The IUPAC name of [(1S,2E,6S,8S,11E)-3,8,12-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-16-yl]methyl acetate (CID 10522552) is [(1S,2E,6S,8S,11E)-3,8,12-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-16-yl]methyl acetate.
What is the SMILES notation for [(1S,2E,6S,8S,11E)-3,8,12-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-16-yl]methyl acetate?
The canonical SMILES for [(1S,2E,6S,8S,11E)-3,8,12-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-16-yl]methyl acetate is CC(=O)OCC1=C2CC/C(C)=C/CC[C@]3(C)O[C@H]3CC/C(C)=C/[C@@H]2OC1.
What is the InChIKey of [(1S,2E,6S,8S,11E)-3,8,12-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-16-yl]methyl acetate?
The InChIKey is TXHSJFIFLNLZSW-RIFUYFBSSA-N. The full InChI is InChI=1S/C22H32O4/c1-15-6-5-11-22(4)21(26-22)10-8-16(2)12-20-19(9-7-15)18(14-25-20)13-24-17(3)23/h6,12,20-21H,5,7-11,13-14H2,1-4H3/b15-6+,16-12+/t20-,21-,22-/m0/s1.
What are the key properties of [(1S,2E,6S,8S,11E)-3,8,12-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-16-yl]methyl acetate?
[(1S,2E,6S,8S,11E)-3,8,12-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-16-yl]methyl acetate has a molecular weight of 360.49 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2E,6S,8S,11E)-3,8,12-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-16-yl]methyl acetate is sourced from PubChem (CID 10522552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).