[(1S,2S,4R,8R,9S,10Z,12R)-12-(6-hydroxyhexoxy)-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] acetate

C37H64O6Si — CID 10930237

IUPAC[(1S,2S,4R,8R,9S,10Z,12R)-12-(6-hydroxyhexoxy)-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2/C=C(/CO[Si](C(C)C)(C(C)C)C(C)C)[C@@]2(OCCCCCCO)C=C[C@]1(C)O2
InChIInChI=1S/C37H64O6Si/c1-25(2)32-17-16-29(9)33-23-35(42-30(10)39)36(11)18-19-37(43-36,40-21-15-13-12-14-20-38)31(22-34(32)33)24-41-44(26(3)4,27(5)6)28(7)8/h16,18-19,22,25-28,32-35,38H,12-15,17,20-21,23-24H2,1-11H3/b31-22-/t32-,33+,34-,35+,36+,37-/m1/s1
InChIKeyGCUDLFYPXOSCCJ-DITBBCHMSA-N
MW633.00 g/mol
LogP8.91
Rot. Bonds15

About [(1S,2S,4R,8R,9S,10Z,12R)-12-(6-hydroxyhexoxy)-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] acetate

[(1S,2S,4R,8R,9S,10Z,12R)-12-(6-hydroxyhexoxy)-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] acetate (PubChem CID 10930237) has the molecular formula C37H64O6Si and a molecular weight of 633.00 g/mol. Its IUPAC name is [(1S,2S,4R,8R,9S,10Z,12R)-12-(6-hydroxyhexoxy)-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4R,8R,9S,10Z,12R)-12-(6-hydroxyhexoxy)-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] acetate
PubChem CID10930237
Molecular FormulaC37H64O6Si
Molecular Weight633.00 g/mol
Exact Mass632.45
IUPAC Name[(1S,2S,4R,8R,9S,10Z,12R)-12-(6-hydroxyhexoxy)-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2/C=C(/CO[Si](C(C)C)(C(C)C)C(C)C)[C@@]2(OCCCCCCO)C=C[C@]1(C)O2
InChIInChI=1S/C37H64O6Si/c1-25(2)32-17-16-29(9)33-23-35(42-30(10)39)36(11)18-19-37(43-36,40-21-15-13-12-14-20-38)31(22-34(32)33)24-41-44(26(3)4,27(5)6)28(7)8/h16,18-19,22,25-28,32-35,38H,12-15,17,20-21,23-24H2,1-11H3/b31-22-/t32-,33+,34-,35+,36+,37-/m1/s1
InChIKeyGCUDLFYPXOSCCJ-DITBBCHMSA-N
XLogP8.91
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.00
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,8R,9S,10Z,12R)-12-(6-hydroxyhexoxy)-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] acetate with MolForge

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Related Compounds

(1r,3r,7r,8z,10s,11z,13s,14r)-11-({[t-Butyl-(dimethyl)silyl]oxy}methyl)-5,5,7,14-tetramethyl-4,6-dioxatricyclo[11,4,0,0 3,7]heptadeca-8,11,15-trien-10-ol
CID 129751751
{(1s,2z,4s,5r,9r,11s,12s)-1,11-Bisacetoxy-5,12-dimethyl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,6,13-trien-2-yl}methyl acetate
CID 129757529
(1r,3s,7s,8z,10s,11z,13s,14r)-11-(t-Butyldimethylsilyloxymethyl)-5,5,7,14-tetramethyl-4,6-dioxatricyclo[11,4,0,0 3,7]heptadeca-8,11,15-trien-10-ol
CID 129757626
{(1r,2z,4s,5r,9r,11s,12s)-11-Acetoxy-5,12-dimethyl-1-methoxy-15-oxatricyclo[10,2,1,0 4,9]-pentadeca-2,6,13-trien-2-yl}methyl acetate
CID 129757707
(1R,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 59026967
4-[(2R,6R)-2-[(E,2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 59027058
7-(2,2-Dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 68709639
4-[2-[(E)-10-(2,2-dimethyl-1,3-dioxolan-4-yl)-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 68713033
4-[2-[10-(2,2-dimethyl-1,3-dioxolan-4-yl)-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 68713035
7-(2,2-Dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 72493511
4-[(2R,6R)-2-[(2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 90904407
(1R,7S,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 91373281

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,8R,9S,10Z,12R)-12-(6-hydroxyhexoxy)-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] acetate?
The IUPAC name of [(1S,2S,4R,8R,9S,10Z,12R)-12-(6-hydroxyhexoxy)-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] acetate (CID 10930237) is [(1S,2S,4R,8R,9S,10Z,12R)-12-(6-hydroxyhexoxy)-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] acetate.
What is the SMILES notation for [(1S,2S,4R,8R,9S,10Z,12R)-12-(6-hydroxyhexoxy)-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] acetate?
The canonical SMILES for [(1S,2S,4R,8R,9S,10Z,12R)-12-(6-hydroxyhexoxy)-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] acetate is CC(=O)O[C@H]1C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2/C=C(/CO[Si](C(C)C)(C(C)C)C(C)C)[C@@]2(OCCCCCCO)C=C[C@]1(C)O2.
What is the InChIKey of [(1S,2S,4R,8R,9S,10Z,12R)-12-(6-hydroxyhexoxy)-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] acetate?
The InChIKey is GCUDLFYPXOSCCJ-DITBBCHMSA-N. The full InChI is InChI=1S/C37H64O6Si/c1-25(2)32-17-16-29(9)33-23-35(42-30(10)39)36(11)18-19-37(43-36,40-21-15-13-12-14-20-38)31(22-34(32)33)24-41-44(26(3)4,27(5)6)28(7)8/h16,18-19,22,25-28,32-35,38H,12-15,17,20-21,23-24H2,1-11H3/b31-22-/t32-,33+,34-,35+,36+,37-/m1/s1.
What are the key properties of [(1S,2S,4R,8R,9S,10Z,12R)-12-(6-hydroxyhexoxy)-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] acetate?
[(1S,2S,4R,8R,9S,10Z,12R)-12-(6-hydroxyhexoxy)-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] acetate has a molecular weight of 633.00 g/mol, XLogP of 8.91, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,8R,9S,10Z,12R)-12-(6-hydroxyhexoxy)-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] acetate is sourced from PubChem (CID 10930237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).