[(1R,2R,5S,8R,9S,10R,13R,14R)-5-hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl] acetate

C22H34O5 — CID 46833118

IUPAC[(1R,2R,5S,8R,9S,10R,13R,14R)-5-hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl] acetate
SMILESC=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(OC(C)=O)CC[C@@H]3C(C)C)[C@@]2(C)CC[C@]1(O)O2
InChIInChI=1S/C22H34O5/c1-12(2)15-7-8-20(5,26-14(4)23)18-16-11-13(3)22(24)10-9-21(6,27-22)19(25-16)17(15)18/h12,15-19,24H,3,7-11H2,1-2,4-6H3/t15-,16-,17-,18-,19-,20-,21-,22+/m1/s1
InChIKeyKKHDVLLKJKRJGE-JTQPAYLFSA-N
MW378.51 g/mol
LogP3.59
Rot. Bonds2

About [(1R,2R,5S,8R,9S,10R,13R,14R)-5-hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl] acetate

[(1R,2R,5S,8R,9S,10R,13R,14R)-5-hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl] acetate (PubChem CID 46833118) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(1R,2R,5S,8R,9S,10R,13R,14R)-5-hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5S,8R,9S,10R,13R,14R)-5-hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl] acetate
PubChem CID46833118
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[(1R,2R,5S,8R,9S,10R,13R,14R)-5-hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl] acetate
SMILESC=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(OC(C)=O)CC[C@@H]3C(C)C)[C@@]2(C)CC[C@]1(O)O2
InChIInChI=1S/C22H34O5/c1-12(2)15-7-8-20(5,26-14(4)23)18-16-11-13(3)22(24)10-9-21(6,27-22)19(25-16)17(15)18/h12,15-19,24H,3,7-11H2,1-2,4-6H3/t15-,16-,17-,18-,19-,20-,21-,22+/m1/s1
InChIKeyKKHDVLLKJKRJGE-JTQPAYLFSA-N
XLogP3.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,5S,8R,9S,10R,13R,14R)-5-hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,8R,9S,10R,13R,14R)-5-hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl] acetate?
The IUPAC name of [(1R,2R,5S,8R,9S,10R,13R,14R)-5-hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl] acetate (CID 46833118) is [(1R,2R,5S,8R,9S,10R,13R,14R)-5-hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl] acetate.
What is the SMILES notation for [(1R,2R,5S,8R,9S,10R,13R,14R)-5-hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl] acetate?
The canonical SMILES for [(1R,2R,5S,8R,9S,10R,13R,14R)-5-hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl] acetate is C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(OC(C)=O)CC[C@@H]3C(C)C)[C@@]2(C)CC[C@]1(O)O2.
What is the InChIKey of [(1R,2R,5S,8R,9S,10R,13R,14R)-5-hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl] acetate?
The InChIKey is KKHDVLLKJKRJGE-JTQPAYLFSA-N. The full InChI is InChI=1S/C22H34O5/c1-12(2)15-7-8-20(5,26-14(4)23)18-16-11-13(3)22(24)10-9-21(6,27-22)19(25-16)17(15)18/h12,15-19,24H,3,7-11H2,1-2,4-6H3/t15-,16-,17-,18-,19-,20-,21-,22+/m1/s1.
What are the key properties of [(1R,2R,5S,8R,9S,10R,13R,14R)-5-hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl] acetate?
[(1R,2R,5S,8R,9S,10R,13R,14R)-5-hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl] acetate has a molecular weight of 378.51 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,8R,9S,10R,13R,14R)-5-hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl] acetate is sourced from PubChem (CID 46833118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).