methyl (2S,5R,6R,7R,10R,12S)-5-methyl-5-[(E)-3-methylbut-1-enyl]-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate

C32H54O4Si — CID 102368810

IUPACmethyl (2S,5R,6R,7R,10R,12S)-5-methyl-5-[(E)-3-methylbut-1-enyl]-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC(=O)[C@@H]3CC(=CC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C3)[C@H]2CC[C@]1(C)/C=C/C(C)C
InChIInChI=1S/C32H54O4Si/c1-20(2)13-15-32(9)16-14-27-24-11-12-26(36-37(21(3)4,22(5)6)23(7)8)18-25(17-24)29(33)19-28(27)30(32)31(34)35-10/h11,13,15,20-23,25-28,30H,12,14,16-19H2,1-10H3/b15-13+/t25-,26+,27-,28-,30+,32+/m1/s1
InChIKeyKZVXGDGGFTWUES-CUCXZLSASA-N
MW530.87 g/mol
LogP8.28
Rot. Bonds8

About methyl (2S,5R,6R,7R,10R,12S)-5-methyl-5-[(E)-3-methylbut-1-enyl]-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate

methyl (2S,5R,6R,7R,10R,12S)-5-methyl-5-[(E)-3-methylbut-1-enyl]-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate (PubChem CID 102368810) has the molecular formula C32H54O4Si and a molecular weight of 530.87 g/mol. Its IUPAC name is methyl (2S,5R,6R,7R,10R,12S)-5-methyl-5-[(E)-3-methylbut-1-enyl]-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R,6R,7R,10R,12S)-5-methyl-5-[(E)-3-methylbut-1-enyl]-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate
PubChem CID102368810
Molecular FormulaC32H54O4Si
Molecular Weight530.87 g/mol
Exact Mass530.38
IUPAC Namemethyl (2S,5R,6R,7R,10R,12S)-5-methyl-5-[(E)-3-methylbut-1-enyl]-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC(=O)[C@@H]3CC(=CC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C3)[C@H]2CC[C@]1(C)/C=C/C(C)C
InChIInChI=1S/C32H54O4Si/c1-20(2)13-15-32(9)16-14-27-24-11-12-26(36-37(21(3)4,22(5)6)23(7)8)18-25(17-24)29(33)19-28(27)30(32)31(34)35-10/h11,13,15,20-23,25-28,30H,12,14,16-19H2,1-10H3/b15-13+/t25-,26+,27-,28-,30+,32+/m1/s1
InChIKeyKZVXGDGGFTWUES-CUCXZLSASA-N
XLogP8.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.87
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,5R,6R,7R,10R,12S)-5-methyl-5-[(E)-3-methylbut-1-enyl]-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate with MolForge

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Related Compounds

methyl (2S,5R,6R,7R,10R,12S)-5-ethenyl-5-methyl-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate
CID 102368808
ethyl (1R,2S,4aR,6S,8aS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3,6-trimethyl-5-oxo-2,4a,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 11683249

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R,6R,7R,10R,12S)-5-methyl-5-[(E)-3-methylbut-1-enyl]-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate?
The IUPAC name of methyl (2S,5R,6R,7R,10R,12S)-5-methyl-5-[(E)-3-methylbut-1-enyl]-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate (CID 102368810) is methyl (2S,5R,6R,7R,10R,12S)-5-methyl-5-[(E)-3-methylbut-1-enyl]-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate.
What is the SMILES notation for methyl (2S,5R,6R,7R,10R,12S)-5-methyl-5-[(E)-3-methylbut-1-enyl]-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate?
The canonical SMILES for methyl (2S,5R,6R,7R,10R,12S)-5-methyl-5-[(E)-3-methylbut-1-enyl]-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate is COC(=O)[C@@H]1[C@@H]2CC(=O)[C@@H]3CC(=CC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C3)[C@H]2CC[C@]1(C)/C=C/C(C)C.
What is the InChIKey of methyl (2S,5R,6R,7R,10R,12S)-5-methyl-5-[(E)-3-methylbut-1-enyl]-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate?
The InChIKey is KZVXGDGGFTWUES-CUCXZLSASA-N. The full InChI is InChI=1S/C32H54O4Si/c1-20(2)13-15-32(9)16-14-27-24-11-12-26(36-37(21(3)4,22(5)6)23(7)8)18-25(17-24)29(33)19-28(27)30(32)31(34)35-10/h11,13,15,20-23,25-28,30H,12,14,16-19H2,1-10H3/b15-13+/t25-,26+,27-,28-,30+,32+/m1/s1.
What are the key properties of methyl (2S,5R,6R,7R,10R,12S)-5-methyl-5-[(E)-3-methylbut-1-enyl]-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate?
methyl (2S,5R,6R,7R,10R,12S)-5-methyl-5-[(E)-3-methylbut-1-enyl]-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate has a molecular weight of 530.87 g/mol, XLogP of 8.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R,6R,7R,10R,12S)-5-methyl-5-[(E)-3-methylbut-1-enyl]-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate is sourced from PubChem (CID 102368810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).