(1S,2R,4R,7E,11E)-4,8,12,16-tetramethyl-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11,15-triene

C20H30O2 — CID 162970664

IUPAC(1S,2R,4R,7E,11E)-4,8,12,16-tetramethyl-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11,15-triene
SMILESCC1=C2CC/C(C)=C/CC/C(C)=C/CC[C@@]3(C)O[C@@H]3[C@H]2OC1
InChIInChI=1S/C20H30O2/c1-14-7-5-8-15(2)10-11-17-16(3)13-21-18(17)19-20(4,22-19)12-6-9-14/h8-9,18-19H,5-7,10-13H2,1-4H3/b14-9+,15-8+/t18-,19+,20+/m0/s1
InChIKeyFQSGKFWFVBTTIQ-KTZHRMJCSA-N
MW302.46 g/mol
LogP5.11
Rot. Bonds

About (1S,2R,4R,7E,11E)-4,8,12,16-tetramethyl-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11,15-triene

(1S,2R,4R,7E,11E)-4,8,12,16-tetramethyl-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11,15-triene (PubChem CID 162970664) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,2R,4R,7E,11E)-4,8,12,16-tetramethyl-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11,15-triene.

Molecular Properties

Compound Name(1S,2R,4R,7E,11E)-4,8,12,16-tetramethyl-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11,15-triene
PubChem CID162970664
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,2R,4R,7E,11E)-4,8,12,16-tetramethyl-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11,15-triene
SMILESCC1=C2CC/C(C)=C/CC/C(C)=C/CC[C@@]3(C)O[C@@H]3[C@H]2OC1
InChIInChI=1S/C20H30O2/c1-14-7-5-8-15(2)10-11-17-16(3)13-21-18(17)19-20(4,22-19)12-6-9-14/h8-9,18-19H,5-7,10-13H2,1-4H3/b14-9+,15-8+/t18-,19+,20+/m0/s1
InChIKeyFQSGKFWFVBTTIQ-KTZHRMJCSA-N
XLogP5.11
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,7E,11E)-4,8,12,16-tetramethyl-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11,15-triene?
The IUPAC name of (1S,2R,4R,7E,11E)-4,8,12,16-tetramethyl-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11,15-triene (CID 162970664) is (1S,2R,4R,7E,11E)-4,8,12,16-tetramethyl-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11,15-triene.
What is the SMILES notation for (1S,2R,4R,7E,11E)-4,8,12,16-tetramethyl-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11,15-triene?
The canonical SMILES for (1S,2R,4R,7E,11E)-4,8,12,16-tetramethyl-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11,15-triene is CC1=C2CC/C(C)=C/CC/C(C)=C/CC[C@@]3(C)O[C@@H]3[C@H]2OC1.
What is the InChIKey of (1S,2R,4R,7E,11E)-4,8,12,16-tetramethyl-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11,15-triene?
The InChIKey is FQSGKFWFVBTTIQ-KTZHRMJCSA-N. The full InChI is InChI=1S/C20H30O2/c1-14-7-5-8-15(2)10-11-17-16(3)13-21-18(17)19-20(4,22-19)12-6-9-14/h8-9,18-19H,5-7,10-13H2,1-4H3/b14-9+,15-8+/t18-,19+,20+/m0/s1.
What are the key properties of (1S,2R,4R,7E,11E)-4,8,12,16-tetramethyl-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11,15-triene?
(1S,2R,4R,7E,11E)-4,8,12,16-tetramethyl-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11,15-triene has a molecular weight of 302.46 g/mol, XLogP of 5.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,7E,11E)-4,8,12,16-tetramethyl-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11,15-triene is sourced from PubChem (CID 162970664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).