trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethoxy-3-methylbenzoate

C29H46O7Si — CID 89023995

IUPACtrimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethoxy-3-methylbenzoate
SMILESCOc1cc(OC)c(C(=O)OC[Si](C)(C)C)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(C)/C=C\C[C@@H](C)O)c1C
InChIInChI=1S/C29H46O7Si/c1-19(13-11-14-20(2)30)27-23(35-29(4,5)36-27)16-12-15-22-21(3)24(32-6)17-25(33-7)26(22)28(31)34-18-37(8,9)10/h11-13,15,17,19-20,23,27,30H,14,16,18H2,1-10H3/b13-11-,15-12+/t19?,20-,23+,27-/m1/s1
InChIKeyYCFGHKBOLZNEIG-JKPPVXAUSA-N
MW534.77 g/mol
LogP5.93
Rot. Bonds12

About trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethoxy-3-methylbenzoate

trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethoxy-3-methylbenzoate (PubChem CID 89023995) has the molecular formula C29H46O7Si and a molecular weight of 534.77 g/mol. Its IUPAC name is trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethoxy-3-methylbenzoate.

Molecular Properties

Compound Nametrimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethoxy-3-methylbenzoate
PubChem CID89023995
Molecular FormulaC29H46O7Si
Molecular Weight534.77 g/mol
Exact Mass534.30
IUPAC Nametrimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethoxy-3-methylbenzoate
SMILESCOc1cc(OC)c(C(=O)OC[Si](C)(C)C)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(C)/C=C\C[C@@H](C)O)c1C
InChIInChI=1S/C29H46O7Si/c1-19(13-11-14-20(2)30)27-23(35-29(4,5)36-27)16-12-15-22-21(3)24(32-6)17-25(33-7)26(22)28(31)34-18-37(8,9)10/h11-13,15,17,19-20,23,27,30H,14,16,18H2,1-10H3/b13-11-,15-12+/t19?,20-,23+,27-/m1/s1
InChIKeyYCFGHKBOLZNEIG-JKPPVXAUSA-N
XLogP5.93
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.77
LogP ≤ 55.93
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'}

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Frequently Asked Questions

What is the IUPAC name of trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethoxy-3-methylbenzoate?
The IUPAC name of trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethoxy-3-methylbenzoate (CID 89023995) is trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethoxy-3-methylbenzoate.
What is the SMILES notation for trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethoxy-3-methylbenzoate?
The canonical SMILES for trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethoxy-3-methylbenzoate is COc1cc(OC)c(C(=O)OC[Si](C)(C)C)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(C)/C=C\C[C@@H](C)O)c1C.
What is the InChIKey of trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethoxy-3-methylbenzoate?
The InChIKey is YCFGHKBOLZNEIG-JKPPVXAUSA-N. The full InChI is InChI=1S/C29H46O7Si/c1-19(13-11-14-20(2)30)27-23(35-29(4,5)36-27)16-12-15-22-21(3)24(32-6)17-25(33-7)26(22)28(31)34-18-37(8,9)10/h11-13,15,17,19-20,23,27,30H,14,16,18H2,1-10H3/b13-11-,15-12+/t19?,20-,23+,27-/m1/s1.
What are the key properties of trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethoxy-3-methylbenzoate?
trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethoxy-3-methylbenzoate has a molecular weight of 534.77 g/mol, XLogP of 5.93, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethoxy-3-methylbenzoate is sourced from PubChem (CID 89023995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).