(3E,5R,6E,9E,13S)-5-hydroxy-5,9,13-trimethyl-1-oxacyclotetradeca-3,6,9-triene-2,8-dione

C16H22O4 — CID 163107396

IUPAC(3E,5R,6E,9E,13S)-5-hydroxy-5,9,13-trimethyl-1-oxacyclotetradeca-3,6,9-triene-2,8-dione
SMILESC/C1=C\CC[C@H](C)COC(=O)/C=C/[C@](C)(O)/C=C/C1=O
InChIInChI=1S/C16H22O4/c1-12-5-4-6-13(2)14(17)7-9-16(3,19)10-8-15(18)20-11-12/h6-10,12,19H,4-5,11H2,1-3H3/b9-7+,10-8+,13-6+/t12-,16+/m0/s1
InChIKeyBCZGASPHWCSCEP-ACACXYQQSA-N
MW278.35 g/mol
LogP2.34
Rot. Bonds

About (3E,5R,6E,9E,13S)-5-hydroxy-5,9,13-trimethyl-1-oxacyclotetradeca-3,6,9-triene-2,8-dione

(3E,5R,6E,9E,13S)-5-hydroxy-5,9,13-trimethyl-1-oxacyclotetradeca-3,6,9-triene-2,8-dione (PubChem CID 163107396) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3E,5R,6E,9E,13S)-5-hydroxy-5,9,13-trimethyl-1-oxacyclotetradeca-3,6,9-triene-2,8-dione.

Molecular Properties

Compound Name(3E,5R,6E,9E,13S)-5-hydroxy-5,9,13-trimethyl-1-oxacyclotetradeca-3,6,9-triene-2,8-dione
PubChem CID163107396
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(3E,5R,6E,9E,13S)-5-hydroxy-5,9,13-trimethyl-1-oxacyclotetradeca-3,6,9-triene-2,8-dione
SMILESC/C1=C\CC[C@H](C)COC(=O)/C=C/[C@](C)(O)/C=C/C1=O
InChIInChI=1S/C16H22O4/c1-12-5-4-6-13(2)14(17)7-9-16(3,19)10-8-15(18)20-11-12/h6-10,12,19H,4-5,11H2,1-3H3/b9-7+,10-8+,13-6+/t12-,16+/m0/s1
InChIKeyBCZGASPHWCSCEP-ACACXYQQSA-N
XLogP2.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3E,5R,6E,9E,13S)-5-hydroxy-5,9,13-trimethyl-1-oxacyclotetradeca-3,6,9-triene-2,8-dione?
The IUPAC name of (3E,5R,6E,9E,13S)-5-hydroxy-5,9,13-trimethyl-1-oxacyclotetradeca-3,6,9-triene-2,8-dione (CID 163107396) is (3E,5R,6E,9E,13S)-5-hydroxy-5,9,13-trimethyl-1-oxacyclotetradeca-3,6,9-triene-2,8-dione.
What is the SMILES notation for (3E,5R,6E,9E,13S)-5-hydroxy-5,9,13-trimethyl-1-oxacyclotetradeca-3,6,9-triene-2,8-dione?
The canonical SMILES for (3E,5R,6E,9E,13S)-5-hydroxy-5,9,13-trimethyl-1-oxacyclotetradeca-3,6,9-triene-2,8-dione is C/C1=C\CC[C@H](C)COC(=O)/C=C/[C@](C)(O)/C=C/C1=O.
What is the InChIKey of (3E,5R,6E,9E,13S)-5-hydroxy-5,9,13-trimethyl-1-oxacyclotetradeca-3,6,9-triene-2,8-dione?
The InChIKey is BCZGASPHWCSCEP-ACACXYQQSA-N. The full InChI is InChI=1S/C16H22O4/c1-12-5-4-6-13(2)14(17)7-9-16(3,19)10-8-15(18)20-11-12/h6-10,12,19H,4-5,11H2,1-3H3/b9-7+,10-8+,13-6+/t12-,16+/m0/s1.
What are the key properties of (3E,5R,6E,9E,13S)-5-hydroxy-5,9,13-trimethyl-1-oxacyclotetradeca-3,6,9-triene-2,8-dione?
(3E,5R,6E,9E,13S)-5-hydroxy-5,9,13-trimethyl-1-oxacyclotetradeca-3,6,9-triene-2,8-dione has a molecular weight of 278.35 g/mol, XLogP of 2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6E,9E,13S)-5-hydroxy-5,9,13-trimethyl-1-oxacyclotetradeca-3,6,9-triene-2,8-dione is sourced from PubChem (CID 163107396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).