(3R,5R,8E,13E,15S)-5,9,13,18-tetramethyl-17-methylidene-4-oxatricyclo[13.3.0.03,5]octadeca-1(18),8,13-triene

C22H32O — CID 163108996

IUPAC(3R,5R,8E,13E,15S)-5,9,13,18-tetramethyl-17-methylidene-4-oxatricyclo[13.3.0.03,5]octadeca-1(18),8,13-triene
SMILESC=C1C[C@H]2/C=C(\C)CCC/C(C)=C/CC[C@@]3(C)O[C@@H]3CC2=C1C
InChIInChI=1S/C22H32O/c1-15-8-6-9-16(2)12-19-13-17(3)18(4)20(19)14-21-22(5,23-21)11-7-10-15/h10,12,19,21H,3,6-9,11,13-14H2,1-2,4-5H3/b15-10+,16-12+/t19-,21-,22-/m1/s1
InChIKeyGKVRPEUJOMORMB-ATQWNMQFSA-N
MW312.50 g/mol
LogP6.28
Rot. Bonds

About (3R,5R,8E,13E,15S)-5,9,13,18-tetramethyl-17-methylidene-4-oxatricyclo[13.3.0.03,5]octadeca-1(18),8,13-triene

(3R,5R,8E,13E,15S)-5,9,13,18-tetramethyl-17-methylidene-4-oxatricyclo[13.3.0.03,5]octadeca-1(18),8,13-triene (PubChem CID 163108996) has the molecular formula C22H32O and a molecular weight of 312.50 g/mol. Its IUPAC name is (3R,5R,8E,13E,15S)-5,9,13,18-tetramethyl-17-methylidene-4-oxatricyclo[13.3.0.03,5]octadeca-1(18),8,13-triene.

Molecular Properties

Compound Name(3R,5R,8E,13E,15S)-5,9,13,18-tetramethyl-17-methylidene-4-oxatricyclo[13.3.0.03,5]octadeca-1(18),8,13-triene
PubChem CID163108996
Molecular FormulaC22H32O
Molecular Weight312.50 g/mol
Exact Mass312.25
IUPAC Name(3R,5R,8E,13E,15S)-5,9,13,18-tetramethyl-17-methylidene-4-oxatricyclo[13.3.0.03,5]octadeca-1(18),8,13-triene
SMILESC=C1C[C@H]2/C=C(\C)CCC/C(C)=C/CC[C@@]3(C)O[C@@H]3CC2=C1C
InChIInChI=1S/C22H32O/c1-15-8-6-9-16(2)12-19-13-17(3)18(4)20(19)14-21-22(5,23-21)11-7-10-15/h10,12,19,21H,3,6-9,11,13-14H2,1-2,4-5H3/b15-10+,16-12+/t19-,21-,22-/m1/s1
InChIKeyGKVRPEUJOMORMB-ATQWNMQFSA-N
XLogP6.28
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3R,5R,8E,13E,15S)-5,9,13,18-tetramethyl-17-methylidene-4-oxatricyclo[13.3.0.03,5]octadeca-1(18),8,13-triene?
The IUPAC name of (3R,5R,8E,13E,15S)-5,9,13,18-tetramethyl-17-methylidene-4-oxatricyclo[13.3.0.03,5]octadeca-1(18),8,13-triene (CID 163108996) is (3R,5R,8E,13E,15S)-5,9,13,18-tetramethyl-17-methylidene-4-oxatricyclo[13.3.0.03,5]octadeca-1(18),8,13-triene.
What is the SMILES notation for (3R,5R,8E,13E,15S)-5,9,13,18-tetramethyl-17-methylidene-4-oxatricyclo[13.3.0.03,5]octadeca-1(18),8,13-triene?
The canonical SMILES for (3R,5R,8E,13E,15S)-5,9,13,18-tetramethyl-17-methylidene-4-oxatricyclo[13.3.0.03,5]octadeca-1(18),8,13-triene is C=C1C[C@H]2/C=C(\C)CCC/C(C)=C/CC[C@@]3(C)O[C@@H]3CC2=C1C.
What is the InChIKey of (3R,5R,8E,13E,15S)-5,9,13,18-tetramethyl-17-methylidene-4-oxatricyclo[13.3.0.03,5]octadeca-1(18),8,13-triene?
The InChIKey is GKVRPEUJOMORMB-ATQWNMQFSA-N. The full InChI is InChI=1S/C22H32O/c1-15-8-6-9-16(2)12-19-13-17(3)18(4)20(19)14-21-22(5,23-21)11-7-10-15/h10,12,19,21H,3,6-9,11,13-14H2,1-2,4-5H3/b15-10+,16-12+/t19-,21-,22-/m1/s1.
What are the key properties of (3R,5R,8E,13E,15S)-5,9,13,18-tetramethyl-17-methylidene-4-oxatricyclo[13.3.0.03,5]octadeca-1(18),8,13-triene?
(3R,5R,8E,13E,15S)-5,9,13,18-tetramethyl-17-methylidene-4-oxatricyclo[13.3.0.03,5]octadeca-1(18),8,13-triene has a molecular weight of 312.50 g/mol, XLogP of 6.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8E,13E,15S)-5,9,13,18-tetramethyl-17-methylidene-4-oxatricyclo[13.3.0.03,5]octadeca-1(18),8,13-triene is sourced from PubChem (CID 163108996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).