14-hydroxy-18-(methoxymethyl)-5,9,13-trimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one

C21H32O5 — CID 162900959

IUPAC14-hydroxy-18-(methoxymethyl)-5,9,13-trimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
SMILESCOCC1C(=O)OC2C(O)C(C)=CCCC(C)=CCCC3(C)OC3CC12
InChIInChI=1S/C21H32O5/c1-13-7-5-9-14(2)18(22)19-15(16(12-24-4)20(23)25-19)11-17-21(3,26-17)10-6-8-13/h8-9,15-19,22H,5-7,10-12H2,1-4H3
InChIKeyZQXWIYRAINIQET-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.17
Rot. Bonds2

About 14-hydroxy-18-(methoxymethyl)-5,9,13-trimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one

14-hydroxy-18-(methoxymethyl)-5,9,13-trimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one (PubChem CID 162900959) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 14-hydroxy-18-(methoxymethyl)-5,9,13-trimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one.

Molecular Properties

Compound Name14-hydroxy-18-(methoxymethyl)-5,9,13-trimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
PubChem CID162900959
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name14-hydroxy-18-(methoxymethyl)-5,9,13-trimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
SMILESCOCC1C(=O)OC2C(O)C(C)=CCCC(C)=CCCC3(C)OC3CC12
InChIInChI=1S/C21H32O5/c1-13-7-5-9-14(2)18(22)19-15(16(12-24-4)20(23)25-19)11-17-21(3,26-17)10-6-8-13/h8-9,15-19,22H,5-7,10-12H2,1-4H3
InChIKeyZQXWIYRAINIQET-UHFFFAOYSA-N
XLogP3.17
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,5R,8E,12E,14S,15S,18S)-14-hydroxy-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 163192865
(1S,3S,5R,15R,18R)-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 162957229
[(3R,5S,8E,12E,14S,15S)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-14-yl] acetate
CID 10362060
[(1S,3R,5S,8E,12E,14S,15S)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-14-yl] acetate
CID 10714459
(1R,2S,4R,7E,11S,12R)-12-(ethoxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 71766593
(3S,3aS,6E,10E,11aS)-3-(methoxymethyl)-6,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163186961
(1R,3R,5S,6E,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-ol
CID 162884565
(1R,3S,5R,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-ol
CID 162884566
(1R,4Z,8Z,12S)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 93481800
(4Z)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 139596542
(1R,3R,5S,8Z,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 162846533
14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 72825347

Frequently Asked Questions

What is the IUPAC name of 14-hydroxy-18-(methoxymethyl)-5,9,13-trimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one?
The IUPAC name of 14-hydroxy-18-(methoxymethyl)-5,9,13-trimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one (CID 162900959) is 14-hydroxy-18-(methoxymethyl)-5,9,13-trimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one.
What is the SMILES notation for 14-hydroxy-18-(methoxymethyl)-5,9,13-trimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one?
The canonical SMILES for 14-hydroxy-18-(methoxymethyl)-5,9,13-trimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one is COCC1C(=O)OC2C(O)C(C)=CCCC(C)=CCCC3(C)OC3CC12.
What is the InChIKey of 14-hydroxy-18-(methoxymethyl)-5,9,13-trimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one?
The InChIKey is ZQXWIYRAINIQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-13-7-5-9-14(2)18(22)19-15(16(12-24-4)20(23)25-19)11-17-21(3,26-17)10-6-8-13/h8-9,15-19,22H,5-7,10-12H2,1-4H3.
What are the key properties of 14-hydroxy-18-(methoxymethyl)-5,9,13-trimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one?
14-hydroxy-18-(methoxymethyl)-5,9,13-trimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one has a molecular weight of 364.48 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-hydroxy-18-(methoxymethyl)-5,9,13-trimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one is sourced from PubChem (CID 162900959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).