[(1R,3S,5S,7S,12S,13S,16S)-5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-yl] acetate

C22H34O6 — CID 135574023

IUPAC[(1R,3S,5S,7S,12S,13S,16S)-5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-yl] acetate
SMILESC=C1CC[C@@H]2O[C@]2(CO)C[C@@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C22H34O6/c1-13-6-7-16-21(12-23,27-16)11-18-22(28-18)15(19(3,4)25)8-9-20(22,5)17(10-13)26-14(2)24/h15-18,23,25H,1,6-12H2,2-5H3/t15-,16-,17-,18-,20-,21-,22-/m0/s1
InChIKeyWCNZILSICNGEAM-OIELIUQCSA-N
MW394.51 g/mol
LogP2.50
Rot. Bonds3

About [(1R,3S,5S,7S,12S,13S,16S)-5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-yl] acetate

[(1R,3S,5S,7S,12S,13S,16S)-5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-yl] acetate (PubChem CID 135574023) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is [(1R,3S,5S,7S,12S,13S,16S)-5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,5S,7S,12S,13S,16S)-5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-yl] acetate
PubChem CID135574023
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name[(1R,3S,5S,7S,12S,13S,16S)-5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-yl] acetate
SMILESC=C1CC[C@@H]2O[C@]2(CO)C[C@@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C22H34O6/c1-13-6-7-16-21(12-23,27-16)11-18-22(28-18)15(19(3,4)25)8-9-20(22,5)17(10-13)26-14(2)24/h15-18,23,25H,1,6-12H2,2-5H3/t15-,16-,17-,18-,20-,21-,22-/m0/s1
InChIKeyWCNZILSICNGEAM-OIELIUQCSA-N
XLogP2.50
TPSA91.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,3S,5S,7S,12S,13S,16S)-5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,7S,12S,13S,16S)-5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-yl] acetate?
The IUPAC name of [(1R,3S,5S,7S,12S,13S,16S)-5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-yl] acetate (CID 135574023) is [(1R,3S,5S,7S,12S,13S,16S)-5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-yl] acetate.
What is the SMILES notation for [(1R,3S,5S,7S,12S,13S,16S)-5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-yl] acetate?
The canonical SMILES for [(1R,3S,5S,7S,12S,13S,16S)-5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-yl] acetate is C=C1CC[C@@H]2O[C@]2(CO)C[C@@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)[C@@H](OC(C)=O)C1.
What is the InChIKey of [(1R,3S,5S,7S,12S,13S,16S)-5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-yl] acetate?
The InChIKey is WCNZILSICNGEAM-OIELIUQCSA-N. The full InChI is InChI=1S/C22H34O6/c1-13-6-7-16-21(12-23,27-16)11-18-22(28-18)15(19(3,4)25)8-9-20(22,5)17(10-13)26-14(2)24/h15-18,23,25H,1,6-12H2,2-5H3/t15-,16-,17-,18-,20-,21-,22-/m0/s1.
What are the key properties of [(1R,3S,5S,7S,12S,13S,16S)-5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-yl] acetate?
[(1R,3S,5S,7S,12S,13S,16S)-5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-yl] acetate has a molecular weight of 394.51 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,7S,12S,13S,16S)-5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-yl] acetate is sourced from PubChem (CID 135574023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).