[(1R,4R,9R,10S,13R,14R)-14-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate

C22H34O4 — CID 91440507

IUPAC[(1R,4R,9R,10S,13R,14R)-14-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
SMILESCC(=O)OCC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@@]13C[C@@H](CO)[C@H](CC[C@@H]12)C3
InChIInChI=1S/C22H34O4/c1-14(24)26-13-21(3)17-6-9-22-10-15(16(11-22)12-23)4-5-18(22)20(17,2)8-7-19(21)25/h15-18,23H,4-13H2,1-3H3/t15-,16+,17-,18-,20+,21?,22-/m1/s1
InChIKeyYFZMXUMWLXOALC-KFJALVIVSA-N
MW362.51 g/mol
LogP3.75
Rot. Bonds3

About [(1R,4R,9R,10S,13R,14R)-14-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate

[(1R,4R,9R,10S,13R,14R)-14-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate (PubChem CID 91440507) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1R,4R,9R,10S,13R,14R)-14-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate.

Molecular Properties

Compound Name[(1R,4R,9R,10S,13R,14R)-14-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
PubChem CID91440507
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(1R,4R,9R,10S,13R,14R)-14-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
SMILESCC(=O)OCC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@@]13C[C@@H](CO)[C@H](CC[C@@H]12)C3
InChIInChI=1S/C22H34O4/c1-14(24)26-13-21(3)17-6-9-22-10-15(16(11-22)12-23)4-5-18(22)20(17,2)8-7-19(21)25/h15-18,23H,4-13H2,1-3H3/t15-,16+,17-,18-,20+,21?,22-/m1/s1
InChIKeyYFZMXUMWLXOALC-KFJALVIVSA-N
XLogP3.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,4R,9R,10S,13R,14R)-14-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,9R,10S,13R,14R)-14-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
The IUPAC name of [(1R,4R,9R,10S,13R,14R)-14-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate (CID 91440507) is [(1R,4R,9R,10S,13R,14R)-14-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate.
What is the SMILES notation for [(1R,4R,9R,10S,13R,14R)-14-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
The canonical SMILES for [(1R,4R,9R,10S,13R,14R)-14-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate is CC(=O)OCC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@@]13C[C@@H](CO)[C@H](CC[C@@H]12)C3.
What is the InChIKey of [(1R,4R,9R,10S,13R,14R)-14-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
The InChIKey is YFZMXUMWLXOALC-KFJALVIVSA-N. The full InChI is InChI=1S/C22H34O4/c1-14(24)26-13-21(3)17-6-9-22-10-15(16(11-22)12-23)4-5-18(22)20(17,2)8-7-19(21)25/h15-18,23H,4-13H2,1-3H3/t15-,16+,17-,18-,20+,21?,22-/m1/s1.
What are the key properties of [(1R,4R,9R,10S,13R,14R)-14-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
[(1R,4R,9R,10S,13R,14R)-14-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate has a molecular weight of 362.51 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,9R,10S,13R,14R)-14-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate is sourced from PubChem (CID 91440507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).