(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

C21H32O5 — CID 162957229

IUPAC(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
SMILESCOC[C@@H]1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCC[C@]3(CO)O[C@H]3C[C@@H]12
InChIInChI=1S/C21H32O5/c1-14-6-4-7-15(2)10-18-16(17(12-24-3)20(23)25-18)11-19-21(13-22,26-19)9-5-8-14/h7-8,16-19,22H,4-6,9-13H2,1-3H3/t16-,17-,18+,19-,21+/m0/s1
InChIKeyQKXORDKWURSOJS-ZFORQUDYSA-N
MW364.48 g/mol
LogP3.17
Rot. Bonds3

About (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

(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 (PubChem CID 162957229) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162957229
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(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
SMILESCOC[C@@H]1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCC[C@]3(CO)O[C@H]3C[C@@H]12
InChIInChI=1S/C21H32O5/c1-14-6-4-7-15(2)10-18-16(17(12-24-3)20(23)25-18)11-19-21(13-22,26-19)9-5-8-14/h7-8,16-19,22H,4-6,9-13H2,1-3H3/t16-,17-,18+,19-,21+/m0/s1
InChIKeyQKXORDKWURSOJS-ZFORQUDYSA-N
XLogP3.17
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@@H]1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCC[C@]3(CO)O[C@H]3C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is QKXORDKWURSOJS-ZFORQUDYSA-N. The full InChI is InChI=1S/C21H32O5/c1-14-6-4-7-15(2)10-18-16(17(12-24-3)20(23)25-18)11-19-21(13-22,26-19)9-5-8-14/h7-8,16-19,22H,4-6,9-13H2,1-3H3/t16-,17-,18+,19-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 364.48 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162957229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).