[(1R,2R,3R,7R,8R,11S,14R)-14-hydroxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate

C22H34O4 — CID 46833116

IUPAC[(1R,2R,3R,7R,8R,11S,14R)-14-hydroxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1CC(=C)[C@@H](OC(C)=O)CC[C@@](C)(O)[C@@H]2O1
InChIInChI=1S/C22H34O4/c1-12(2)16-8-7-13(3)19-18-11-14(4)17(25-15(5)23)9-10-22(6,24)21(26-18)20(16)19/h12,16-21,24H,3-4,7-11H2,1-2,5-6H3/t16-,17+,18-,19-,20-,21-,22-/m1/s1
InChIKeyCDRWIAOABOJFQY-CZIVXSDSSA-N
MW362.51 g/mol
LogP4.03
Rot. Bonds2

About [(1R,2R,3R,7R,8R,11S,14R)-14-hydroxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate

[(1R,2R,3R,7R,8R,11S,14R)-14-hydroxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate (PubChem CID 46833116) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1R,2R,3R,7R,8R,11S,14R)-14-hydroxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,7R,8R,11S,14R)-14-hydroxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
PubChem CID46833116
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(1R,2R,3R,7R,8R,11S,14R)-14-hydroxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1CC(=C)[C@@H](OC(C)=O)CC[C@@](C)(O)[C@@H]2O1
InChIInChI=1S/C22H34O4/c1-12(2)16-8-7-13(3)19-18-11-14(4)17(25-15(5)23)9-10-22(6,24)21(26-18)20(16)19/h12,16-21,24H,3-4,7-11H2,1-2,5-6H3/t16-,17+,18-,19-,20-,21-,22-/m1/s1
InChIKeyCDRWIAOABOJFQY-CZIVXSDSSA-N
XLogP4.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,7R,8R,11S,14R)-14-hydroxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,7R,8R,11S,14R)-14-hydroxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate?
The IUPAC name of [(1R,2R,3R,7R,8R,11S,14R)-14-hydroxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate (CID 46833116) is [(1R,2R,3R,7R,8R,11S,14R)-14-hydroxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate.
What is the SMILES notation for [(1R,2R,3R,7R,8R,11S,14R)-14-hydroxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate?
The canonical SMILES for [(1R,2R,3R,7R,8R,11S,14R)-14-hydroxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate is C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1CC(=C)[C@@H](OC(C)=O)CC[C@@](C)(O)[C@@H]2O1.
What is the InChIKey of [(1R,2R,3R,7R,8R,11S,14R)-14-hydroxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate?
The InChIKey is CDRWIAOABOJFQY-CZIVXSDSSA-N. The full InChI is InChI=1S/C22H34O4/c1-12(2)16-8-7-13(3)19-18-11-14(4)17(25-15(5)23)9-10-22(6,24)21(26-18)20(16)19/h12,16-21,24H,3-4,7-11H2,1-2,5-6H3/t16-,17+,18-,19-,20-,21-,22-/m1/s1.
What are the key properties of [(1R,2R,3R,7R,8R,11S,14R)-14-hydroxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate?
[(1R,2R,3R,7R,8R,11S,14R)-14-hydroxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate has a molecular weight of 362.51 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,7R,8R,11S,14R)-14-hydroxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate is sourced from PubChem (CID 46833116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).