(13Z)-4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione

C21H36O5 — CID 21135150

IUPAC(13Z)-4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C1=C/CC(C)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1
InChIInChI=1S/C21H36O5/c1-13-8-7-9-14(2)19(24)16(4)20(25)21(5,6)17(22)12-18(23)26-15(3)11-10-13/h10,14-17,19,22,24H,7-9,11-12H2,1-6H3/b13-10-
InChIKeySCGAGGBIPXUWHB-RAXLEYEMSA-N
MW368.51 g/mol
LogP3.42
Rot. Bonds

About (13Z)-4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione

(13Z)-4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 21135150) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is (13Z)-4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(13Z)-4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID21135150
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name(13Z)-4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C1=C/CC(C)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1
InChIInChI=1S/C21H36O5/c1-13-8-7-9-14(2)19(24)16(4)20(25)21(5,6)17(22)12-18(23)26-15(3)11-10-13/h10,14-17,19,22,24H,7-9,11-12H2,1-6H3/b13-10-
InChIKeySCGAGGBIPXUWHB-RAXLEYEMSA-N
XLogP3.42
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (13Z)-4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (13Z)-4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 21135150) is (13Z)-4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (13Z)-4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (13Z)-4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione is C/C1=C/CC(C)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1.
What is the InChIKey of (13Z)-4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is SCGAGGBIPXUWHB-RAXLEYEMSA-N. The full InChI is InChI=1S/C21H36O5/c1-13-8-7-9-14(2)19(24)16(4)20(25)21(5,6)17(22)12-18(23)26-15(3)11-10-13/h10,14-17,19,22,24H,7-9,11-12H2,1-6H3/b13-10-.
What are the key properties of (13Z)-4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
(13Z)-4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 368.51 g/mol, XLogP of 3.42, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z)-4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 21135150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).