[(1R,2S,3S,7S,8R,10E,14R)-3-(2-acetyloxypropan-2-yl)-10-(hydroxymethyl)-6,14-dimethyl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadeca-4,10-dien-4-yl] acetate

C30H50O7Si — CID 101391506

IUPAC[(1R,2S,3S,7S,8R,10E,14R)-3-(2-acetyloxypropan-2-yl)-10-(hydroxymethyl)-6,14-dimethyl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadeca-4,10-dien-4-yl] acetate
SMILESCC[Si](CC)(CC)O[C@]1(C)CC/C=C(/CO)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)C=C(OC(C)=O)[C@@H]1C(C)(C)OC(C)=O
InChIInChI=1S/C30H50O7Si/c1-10-38(11-2,12-3)37-30(9)15-13-14-22(18-31)17-23-25-19(4)16-24(34-20(5)32)27(26(25)28(30)35-23)29(7,8)36-21(6)33/h14,16,19,23,25-28,31H,10-13,15,17-18H2,1-9H3/b22-14+/t19?,23-,25-,26+,27+,28-,30-/m1/s1
InChIKeyIIIDJVKTWZTHAO-SJOUEUIDSA-N
MW550.81 g/mol
LogP5.92
Rot. Bonds9

About [(1R,2S,3S,7S,8R,10E,14R)-3-(2-acetyloxypropan-2-yl)-10-(hydroxymethyl)-6,14-dimethyl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadeca-4,10-dien-4-yl] acetate

[(1R,2S,3S,7S,8R,10E,14R)-3-(2-acetyloxypropan-2-yl)-10-(hydroxymethyl)-6,14-dimethyl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadeca-4,10-dien-4-yl] acetate (PubChem CID 101391506) has the molecular formula C30H50O7Si and a molecular weight of 550.81 g/mol. Its IUPAC name is [(1R,2S,3S,7S,8R,10E,14R)-3-(2-acetyloxypropan-2-yl)-10-(hydroxymethyl)-6,14-dimethyl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadeca-4,10-dien-4-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,7S,8R,10E,14R)-3-(2-acetyloxypropan-2-yl)-10-(hydroxymethyl)-6,14-dimethyl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadeca-4,10-dien-4-yl] acetate
PubChem CID101391506
Molecular FormulaC30H50O7Si
Molecular Weight550.81 g/mol
Exact Mass550.33
IUPAC Name[(1R,2S,3S,7S,8R,10E,14R)-3-(2-acetyloxypropan-2-yl)-10-(hydroxymethyl)-6,14-dimethyl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadeca-4,10-dien-4-yl] acetate
SMILESCC[Si](CC)(CC)O[C@]1(C)CC/C=C(/CO)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)C=C(OC(C)=O)[C@@H]1C(C)(C)OC(C)=O
InChIInChI=1S/C30H50O7Si/c1-10-38(11-2,12-3)37-30(9)15-13-14-22(18-31)17-23-25-19(4)16-24(34-20(5)32)27(26(25)28(30)35-23)29(7,8)36-21(6)33/h14,16,19,23,25-28,31H,10-13,15,17-18H2,1-9H3/b22-14+/t19?,23-,25-,26+,27+,28-,30-/m1/s1
InChIKeyIIIDJVKTWZTHAO-SJOUEUIDSA-N
XLogP5.92
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.81
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,7S,8R,10E,14R)-3-(2-acetyloxypropan-2-yl)-10-(hydroxymethyl)-6,14-dimethyl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadeca-4,10-dien-4-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

Related Compounds

[(1R,2S,3R,4R,7R,8R,11S,14R)-4-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 11541650
methyl (1R,2S,3R,4R,7R,8R,10Z,14R)-6,10,14-trimethyl-4-phenylmethoxy-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-diene-3-carboxylate
CID 11398609
[(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-10,14-dimethyl-6-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-10-en-4-yl] acetate
CID 102458560
[(1R,2S,3R,4R,7R,8R,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-10,14-dimethyl-6-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-10-en-4-yl] acetate
CID 162864024
(1R,2R,3R,7R,8R,10S,11S,14R)-6,10,14-trimethyl-3-propan-2-yl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,11-diol
CID 102147841
[(1S,2R,3S,6S,7S,8S,9S,12Z)-9-acetyloxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-3-yl] acetate
CID 101067699
[(1S,2R,4R,5S,6R,7R,8R,9R,12E)-4,5-diacetyloxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate
CID 162967461
[(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate
CID 154730802
[(1R,2R,5R,6R,7S,8R,9R,10S)-5-acetyloxy-6-(2-acetyloxypropan-2-yl)-9-hydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-10-yl] acetate
CID 163023898
[5-acetyloxy-6-(2-acetyloxypropan-2-yl)-9-hydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-10-yl] acetate
CID 78077303
(3R,3aR,4S,5E,9E,11aS)-4-hydroxy-10-(hydroxymethyl)-3,6-dimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162890756
[(3aR,4S,6R,9E,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate
CID 163033919

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,7S,8R,10E,14R)-3-(2-acetyloxypropan-2-yl)-10-(hydroxymethyl)-6,14-dimethyl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadeca-4,10-dien-4-yl] acetate?
The IUPAC name of [(1R,2S,3S,7S,8R,10E,14R)-3-(2-acetyloxypropan-2-yl)-10-(hydroxymethyl)-6,14-dimethyl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadeca-4,10-dien-4-yl] acetate (CID 101391506) is [(1R,2S,3S,7S,8R,10E,14R)-3-(2-acetyloxypropan-2-yl)-10-(hydroxymethyl)-6,14-dimethyl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadeca-4,10-dien-4-yl] acetate.
What is the SMILES notation for [(1R,2S,3S,7S,8R,10E,14R)-3-(2-acetyloxypropan-2-yl)-10-(hydroxymethyl)-6,14-dimethyl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadeca-4,10-dien-4-yl] acetate?
The canonical SMILES for [(1R,2S,3S,7S,8R,10E,14R)-3-(2-acetyloxypropan-2-yl)-10-(hydroxymethyl)-6,14-dimethyl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadeca-4,10-dien-4-yl] acetate is CC[Si](CC)(CC)O[C@]1(C)CC/C=C(/CO)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)C=C(OC(C)=O)[C@@H]1C(C)(C)OC(C)=O.
What is the InChIKey of [(1R,2S,3S,7S,8R,10E,14R)-3-(2-acetyloxypropan-2-yl)-10-(hydroxymethyl)-6,14-dimethyl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadeca-4,10-dien-4-yl] acetate?
The InChIKey is IIIDJVKTWZTHAO-SJOUEUIDSA-N. The full InChI is InChI=1S/C30H50O7Si/c1-10-38(11-2,12-3)37-30(9)15-13-14-22(18-31)17-23-25-19(4)16-24(34-20(5)32)27(26(25)28(30)35-23)29(7,8)36-21(6)33/h14,16,19,23,25-28,31H,10-13,15,17-18H2,1-9H3/b22-14+/t19?,23-,25-,26+,27+,28-,30-/m1/s1.
What are the key properties of [(1R,2S,3S,7S,8R,10E,14R)-3-(2-acetyloxypropan-2-yl)-10-(hydroxymethyl)-6,14-dimethyl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadeca-4,10-dien-4-yl] acetate?
[(1R,2S,3S,7S,8R,10E,14R)-3-(2-acetyloxypropan-2-yl)-10-(hydroxymethyl)-6,14-dimethyl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadeca-4,10-dien-4-yl] acetate has a molecular weight of 550.81 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,7S,8R,10E,14R)-3-(2-acetyloxypropan-2-yl)-10-(hydroxymethyl)-6,14-dimethyl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadeca-4,10-dien-4-yl] acetate is sourced from PubChem (CID 101391506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).