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

C24H36O5 — CID 46888463

IUPAC[(1R,2R,3R,7R,8R,11S,14R)-14-acetyloxy-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)(OC(C)=O)[C@@H]2O1
InChIInChI=1S/C24H36O5/c1-13(2)18-9-8-14(3)21-20-12-15(4)19(27-16(5)25)10-11-24(7,29-17(6)26)23(28-20)22(18)21/h13,18-23H,3-4,8-12H2,1-2,5-7H3/t18-,19+,20-,21-,22-,23-,24-/m1/s1
InChIKeyVELCYHJGXHSUIL-UIFFHPIYSA-N
MW404.55 g/mol
LogP4.60
Rot. Bonds3

About [(1R,2R,3R,7R,8R,11S,14R)-14-acetyloxy-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-acetyloxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate (PubChem CID 46888463) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is [(1R,2R,3R,7R,8R,11S,14R)-14-acetyloxy-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-acetyloxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
PubChem CID46888463
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name[(1R,2R,3R,7R,8R,11S,14R)-14-acetyloxy-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)(OC(C)=O)[C@@H]2O1
InChIInChI=1S/C24H36O5/c1-13(2)18-9-8-14(3)21-20-12-15(4)19(27-16(5)25)10-11-24(7,29-17(6)26)23(28-20)22(18)21/h13,18-23H,3-4,8-12H2,1-2,5-7H3/t18-,19+,20-,21-,22-,23-,24-/m1/s1
InChIKeyVELCYHJGXHSUIL-UIFFHPIYSA-N
XLogP4.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,7R,8R,11S,14R)-14-acetyloxy-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-acetyloxy-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-acetyloxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate (CID 46888463) is [(1R,2R,3R,7R,8R,11S,14R)-14-acetyloxy-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-acetyloxy-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-acetyloxy-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)(OC(C)=O)[C@@H]2O1.
What is the InChIKey of [(1R,2R,3R,7R,8R,11S,14R)-14-acetyloxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate?
The InChIKey is VELCYHJGXHSUIL-UIFFHPIYSA-N. The full InChI is InChI=1S/C24H36O5/c1-13(2)18-9-8-14(3)21-20-12-15(4)19(27-16(5)25)10-11-24(7,29-17(6)26)23(28-20)22(18)21/h13,18-23H,3-4,8-12H2,1-2,5-7H3/t18-,19+,20-,21-,22-,23-,24-/m1/s1.
What are the key properties of [(1R,2R,3R,7R,8R,11S,14R)-14-acetyloxy-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-acetyloxy-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 404.55 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,7R,8R,11S,14R)-14-acetyloxy-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 46888463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).