methyl (E,4S)-4-[(4R,5S,6E,8S)-4-heptyl-5,7-dimethyl-2,2-diphenyl-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate

C33H46O4Si — CID 51002732

IUPACmethyl (E,4S)-4-[(4R,5S,6E,8S)-4-heptyl-5,7-dimethyl-2,2-diphenyl-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate
SMILESCCCCCCC[C@H]1O[Si](c2ccccc2)(c2ccccc2)O[C@@H]([C@@H](C)/C=C(\C)C(=O)OC)/C(C)=C\[C@@H]1C
InChIInChI=1S/C33H46O4Si/c1-7-8-9-10-17-22-31-25(2)23-26(3)32(27(4)24-28(5)33(34)35-6)37-38(36-31,29-18-13-11-14-19-29)30-20-15-12-16-21-30/h11-16,18-21,23-25,27,31-32H,7-10,17,22H2,1-6H3/b26-23-,28-24+/t25-,27-,31+,32+/m0/s1
InChIKeyZSZNYUCIMBHCBG-HFQGXWQASA-N
MW534.81 g/mol
LogP6.73
Rot. Bonds11

About methyl (E,4S)-4-[(4R,5S,6E,8S)-4-heptyl-5,7-dimethyl-2,2-diphenyl-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate

methyl (E,4S)-4-[(4R,5S,6E,8S)-4-heptyl-5,7-dimethyl-2,2-diphenyl-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate (PubChem CID 51002732) has the molecular formula C33H46O4Si and a molecular weight of 534.81 g/mol. Its IUPAC name is methyl (E,4S)-4-[(4R,5S,6E,8S)-4-heptyl-5,7-dimethyl-2,2-diphenyl-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-[(4R,5S,6E,8S)-4-heptyl-5,7-dimethyl-2,2-diphenyl-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate
PubChem CID51002732
Molecular FormulaC33H46O4Si
Molecular Weight534.81 g/mol
Exact Mass534.32
IUPAC Namemethyl (E,4S)-4-[(4R,5S,6E,8S)-4-heptyl-5,7-dimethyl-2,2-diphenyl-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate
SMILESCCCCCCC[C@H]1O[Si](c2ccccc2)(c2ccccc2)O[C@@H]([C@@H](C)/C=C(\C)C(=O)OC)/C(C)=C\[C@@H]1C
InChIInChI=1S/C33H46O4Si/c1-7-8-9-10-17-22-31-25(2)23-26(3)32(27(4)24-28(5)33(34)35-6)37-38(36-31,29-18-13-11-14-19-29)30-20-15-12-16-21-30/h11-16,18-21,23-25,27,31-32H,7-10,17,22H2,1-6H3/b26-23-,28-24+/t25-,27-,31+,32+/m0/s1
InChIKeyZSZNYUCIMBHCBG-HFQGXWQASA-N
XLogP6.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.81
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,4S)-4-[(4R,5S,6E,8S)-4-heptyl-5,7-dimethyl-2,2-diphenyl-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4-[(4R,5S,6E,8S)-4-heptyl-5,7-dimethyl-2,2-diphenyl-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate?
The IUPAC name of methyl (E,4S)-4-[(4R,5S,6E,8S)-4-heptyl-5,7-dimethyl-2,2-diphenyl-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate (CID 51002732) is methyl (E,4S)-4-[(4R,5S,6E,8S)-4-heptyl-5,7-dimethyl-2,2-diphenyl-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-[(4R,5S,6E,8S)-4-heptyl-5,7-dimethyl-2,2-diphenyl-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate?
The canonical SMILES for methyl (E,4S)-4-[(4R,5S,6E,8S)-4-heptyl-5,7-dimethyl-2,2-diphenyl-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate is CCCCCCC[C@H]1O[Si](c2ccccc2)(c2ccccc2)O[C@@H]([C@@H](C)/C=C(\C)C(=O)OC)/C(C)=C\[C@@H]1C.
What is the InChIKey of methyl (E,4S)-4-[(4R,5S,6E,8S)-4-heptyl-5,7-dimethyl-2,2-diphenyl-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate?
The InChIKey is ZSZNYUCIMBHCBG-HFQGXWQASA-N. The full InChI is InChI=1S/C33H46O4Si/c1-7-8-9-10-17-22-31-25(2)23-26(3)32(27(4)24-28(5)33(34)35-6)37-38(36-31,29-18-13-11-14-19-29)30-20-15-12-16-21-30/h11-16,18-21,23-25,27,31-32H,7-10,17,22H2,1-6H3/b26-23-,28-24+/t25-,27-,31+,32+/m0/s1.
What are the key properties of methyl (E,4S)-4-[(4R,5S,6E,8S)-4-heptyl-5,7-dimethyl-2,2-diphenyl-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate?
methyl (E,4S)-4-[(4R,5S,6E,8S)-4-heptyl-5,7-dimethyl-2,2-diphenyl-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate has a molecular weight of 534.81 g/mol, XLogP of 6.73, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-[(4R,5S,6E,8S)-4-heptyl-5,7-dimethyl-2,2-diphenyl-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate is sourced from PubChem (CID 51002732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).