[(1R,6S,11S,12R,13R,15S)-11-hydroxy-12-(hydroxymethyl)-6,16-dimethyl-2-methylidene-13-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate

C22H34O4 — CID 11279939

IUPAC[(1R,6S,11S,12R,13R,15S)-11-hydroxy-12-(hydroxymethyl)-6,16-dimethyl-2-methylidene-13-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
SMILESC=C1CCC[C@H](C)CCC2=C(C)[C@@H]3[C@H]1C[C@@H](OC(C)=O)[C@]3(CO)[C@@H](O)C2
InChIInChI=1S/C22H34O4/c1-13-6-5-7-14(2)18-11-20(26-16(4)24)22(12-23)19(25)10-17(9-8-13)15(3)21(18)22/h13,18-21,23,25H,2,5-12H2,1,3-4H3/t13-,18-,19-,20+,21+,22-/m0/s1
InChIKeyDPKQFULJRIEIBI-PDDRLDOPSA-N
MW362.51 g/mol
LogP3.77
Rot. Bonds2

About [(1R,6S,11S,12R,13R,15S)-11-hydroxy-12-(hydroxymethyl)-6,16-dimethyl-2-methylidene-13-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate

[(1R,6S,11S,12R,13R,15S)-11-hydroxy-12-(hydroxymethyl)-6,16-dimethyl-2-methylidene-13-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate (PubChem CID 11279939) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1R,6S,11S,12R,13R,15S)-11-hydroxy-12-(hydroxymethyl)-6,16-dimethyl-2-methylidene-13-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate.

Molecular Properties

Compound Name[(1R,6S,11S,12R,13R,15S)-11-hydroxy-12-(hydroxymethyl)-6,16-dimethyl-2-methylidene-13-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
PubChem CID11279939
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(1R,6S,11S,12R,13R,15S)-11-hydroxy-12-(hydroxymethyl)-6,16-dimethyl-2-methylidene-13-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
SMILESC=C1CCC[C@H](C)CCC2=C(C)[C@@H]3[C@H]1C[C@@H](OC(C)=O)[C@]3(CO)[C@@H](O)C2
InChIInChI=1S/C22H34O4/c1-13-6-5-7-14(2)18-11-20(26-16(4)24)22(12-23)19(25)10-17(9-8-13)15(3)21(18)22/h13,18-21,23,25H,2,5-12H2,1,3-4H3/t13-,18-,19-,20+,21+,22-/m0/s1
InChIKeyDPKQFULJRIEIBI-PDDRLDOPSA-N
XLogP3.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,6S,11S,12R,13R,15S)-11-hydroxy-12-(hydroxymethyl)-6,16-dimethyl-2-methylidene-13-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S,11S,12R,13R,15S)-11-hydroxy-12-(hydroxymethyl)-6,16-dimethyl-2-methylidene-13-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate?
The IUPAC name of [(1R,6S,11S,12R,13R,15S)-11-hydroxy-12-(hydroxymethyl)-6,16-dimethyl-2-methylidene-13-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate (CID 11279939) is [(1R,6S,11S,12R,13R,15S)-11-hydroxy-12-(hydroxymethyl)-6,16-dimethyl-2-methylidene-13-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate.
What is the SMILES notation for [(1R,6S,11S,12R,13R,15S)-11-hydroxy-12-(hydroxymethyl)-6,16-dimethyl-2-methylidene-13-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate?
The canonical SMILES for [(1R,6S,11S,12R,13R,15S)-11-hydroxy-12-(hydroxymethyl)-6,16-dimethyl-2-methylidene-13-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate is C=C1CCC[C@H](C)CCC2=C(C)[C@@H]3[C@H]1C[C@@H](OC(C)=O)[C@]3(CO)[C@@H](O)C2.
What is the InChIKey of [(1R,6S,11S,12R,13R,15S)-11-hydroxy-12-(hydroxymethyl)-6,16-dimethyl-2-methylidene-13-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate?
The InChIKey is DPKQFULJRIEIBI-PDDRLDOPSA-N. The full InChI is InChI=1S/C22H34O4/c1-13-6-5-7-14(2)18-11-20(26-16(4)24)22(12-23)19(25)10-17(9-8-13)15(3)21(18)22/h13,18-21,23,25H,2,5-12H2,1,3-4H3/t13-,18-,19-,20+,21+,22-/m0/s1.
What are the key properties of [(1R,6S,11S,12R,13R,15S)-11-hydroxy-12-(hydroxymethyl)-6,16-dimethyl-2-methylidene-13-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate?
[(1R,6S,11S,12R,13R,15S)-11-hydroxy-12-(hydroxymethyl)-6,16-dimethyl-2-methylidene-13-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate has a molecular weight of 362.51 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S,11S,12R,13R,15S)-11-hydroxy-12-(hydroxymethyl)-6,16-dimethyl-2-methylidene-13-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate is sourced from PubChem (CID 11279939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).