(3S)-1,1-dibromo-3-methylpent-1-ene;methane;2-trimethylsilylethyl 2-[(E)-3-[(4S)-2,2-dimethyl-5-[(4S)-4-methylhex-2-ynyl]-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate

C60H96Br2O9Si2 — CID 161299623

IUPAC(3S)-1,1-dibromo-3-methylpent-1-ene;methane;2-trimethylsilylethyl 2-[(E)-3-[(4S)-2,2-dimethyl-5-[(4S)-4-methylhex-2-ynyl]-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
SMILESC.C.CC[C@H](C)C#CCC1OC(C)(C)O[C@H]1C/C=C/c1cc(C)cc(C)c1C(=O)OCC[Si](C)(C)C.CC[C@H](C)C=C(Br)Br.Cc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(/C=C/C[C@@H]2OC(C)(C)OC2C=O)c1
InChIInChI=1S/C29H44O4Si.C23H34O5Si.C6H10Br2.2CH4/c1-10-21(2)13-11-15-25-26(33-29(5,6)32-25)16-12-14-24-20-22(3)19-23(4)27(24)28(30)31-17-18-34(7,8)9;1-16-13-17(2)21(22(25)26-11-12-29(5,6)7)18(14-16)9-8-10-19-20(15-24)28-23(3,4)27-19;1-3-5(2)4-6(7)8;;/h12,14,19-21,25-26H,10,15-18H2,1-9H3;8-9,13-15,19-20H,10-12H2,1-7H3;4-5H,3H2,1-2H3;2*1H4/b14-12+;9-8+;;;/t21-,25?,26-;19-,20?;5-;;/m000../s1
InChIKeyVHKWEXLSFXGHNQ-WXOQJIMTSA-N
MW1177.40 g/mol
LogP17.02
Rot. Bonds19

About (3S)-1,1-dibromo-3-methylpent-1-ene;methane;2-trimethylsilylethyl 2-[(E)-3-[(4S)-2,2-dimethyl-5-[(4S)-4-methylhex-2-ynyl]-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate

(3S)-1,1-dibromo-3-methylpent-1-ene;methane;2-trimethylsilylethyl 2-[(E)-3-[(4S)-2,2-dimethyl-5-[(4S)-4-methylhex-2-ynyl]-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate (PubChem CID 161299623) has the molecular formula C60H96Br2O9Si2 and a molecular weight of 1177.40 g/mol. Its IUPAC name is (3S)-1,1-dibromo-3-methylpent-1-ene;methane;2-trimethylsilylethyl 2-[(E)-3-[(4S)-2,2-dimethyl-5-[(4S)-4-methylhex-2-ynyl]-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate.

Molecular Properties

Compound Name(3S)-1,1-dibromo-3-methylpent-1-ene;methane;2-trimethylsilylethyl 2-[(E)-3-[(4S)-2,2-dimethyl-5-[(4S)-4-methylhex-2-ynyl]-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
PubChem CID161299623
Molecular FormulaC60H96Br2O9Si2
Molecular Weight1177.40 g/mol
Exact Mass1174.50
IUPAC Name(3S)-1,1-dibromo-3-methylpent-1-ene;methane;2-trimethylsilylethyl 2-[(E)-3-[(4S)-2,2-dimethyl-5-[(4S)-4-methylhex-2-ynyl]-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
SMILESC.C.CC[C@H](C)C#CCC1OC(C)(C)O[C@H]1C/C=C/c1cc(C)cc(C)c1C(=O)OCC[Si](C)(C)C.CC[C@H](C)C=C(Br)Br.Cc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(/C=C/C[C@@H]2OC(C)(C)OC2C=O)c1
InChIInChI=1S/C29H44O4Si.C23H34O5Si.C6H10Br2.2CH4/c1-10-21(2)13-11-15-25-26(33-29(5,6)32-25)16-12-14-24-20-22(3)19-23(4)27(24)28(30)31-17-18-34(7,8)9;1-16-13-17(2)21(22(25)26-11-12-29(5,6)7)18(14-16)9-8-10-19-20(15-24)28-23(3,4)27-19;1-3-5(2)4-6(7)8;;/h12,14,19-21,25-26H,10,15-18H2,1-9H3;8-9,13-15,19-20H,10-12H2,1-7H3;4-5H,3H2,1-2H3;2*1H4/b14-12+;9-8+;;;/t21-,25?,26-;19-,20?;5-;;/m000../s1
InChIKeyVHKWEXLSFXGHNQ-WXOQJIMTSA-N
XLogP17.02
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.40
LogP ≤ 517.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S)-1,1-dibromo-3-methylpent-1-ene;methane;2-trimethylsilylethyl 2-[(E)-3-[(4S)-2,2-dimethyl-5-[(4S)-4-methylhex-2-ynyl]-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dibromo-3-methylpent-1-ene;methane;2-trimethylsilylethyl 2-[(E)-3-[(4S)-2,2-dimethyl-5-[(4S)-4-methylhex-2-ynyl]-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate?
The IUPAC name of (3S)-1,1-dibromo-3-methylpent-1-ene;methane;2-trimethylsilylethyl 2-[(E)-3-[(4S)-2,2-dimethyl-5-[(4S)-4-methylhex-2-ynyl]-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate (CID 161299623) is (3S)-1,1-dibromo-3-methylpent-1-ene;methane;2-trimethylsilylethyl 2-[(E)-3-[(4S)-2,2-dimethyl-5-[(4S)-4-methylhex-2-ynyl]-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate.
What is the SMILES notation for (3S)-1,1-dibromo-3-methylpent-1-ene;methane;2-trimethylsilylethyl 2-[(E)-3-[(4S)-2,2-dimethyl-5-[(4S)-4-methylhex-2-ynyl]-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate?
The canonical SMILES for (3S)-1,1-dibromo-3-methylpent-1-ene;methane;2-trimethylsilylethyl 2-[(E)-3-[(4S)-2,2-dimethyl-5-[(4S)-4-methylhex-2-ynyl]-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate is C.C.CC[C@H](C)C#CCC1OC(C)(C)O[C@H]1C/C=C/c1cc(C)cc(C)c1C(=O)OCC[Si](C)(C)C.CC[C@H](C)C=C(Br)Br.Cc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(/C=C/C[C@@H]2OC(C)(C)OC2C=O)c1.
What is the InChIKey of (3S)-1,1-dibromo-3-methylpent-1-ene;methane;2-trimethylsilylethyl 2-[(E)-3-[(4S)-2,2-dimethyl-5-[(4S)-4-methylhex-2-ynyl]-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate?
The InChIKey is VHKWEXLSFXGHNQ-WXOQJIMTSA-N. The full InChI is InChI=1S/C29H44O4Si.C23H34O5Si.C6H10Br2.2CH4/c1-10-21(2)13-11-15-25-26(33-29(5,6)32-25)16-12-14-24-20-22(3)19-23(4)27(24)28(30)31-17-18-34(7,8)9;1-16-13-17(2)21(22(25)26-11-12-29(5,6)7)18(14-16)9-8-10-19-20(15-24)28-23(3,4)27-19;1-3-5(2)4-6(7)8;;/h12,14,19-21,25-26H,10,15-18H2,1-9H3;8-9,13-15,19-20H,10-12H2,1-7H3;4-5H,3H2,1-2H3;2*1H4/b14-12+;9-8+;;;/t21-,25?,26-;19-,20?;5-;;/m000../s1.
What are the key properties of (3S)-1,1-dibromo-3-methylpent-1-ene;methane;2-trimethylsilylethyl 2-[(E)-3-[(4S)-2,2-dimethyl-5-[(4S)-4-methylhex-2-ynyl]-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate?
(3S)-1,1-dibromo-3-methylpent-1-ene;methane;2-trimethylsilylethyl 2-[(E)-3-[(4S)-2,2-dimethyl-5-[(4S)-4-methylhex-2-ynyl]-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate has a molecular weight of 1177.40 g/mol, XLogP of 17.02, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dibromo-3-methylpent-1-ene;methane;2-trimethylsilylethyl 2-[(E)-3-[(4S)-2,2-dimethyl-5-[(4S)-4-methylhex-2-ynyl]-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate is sourced from PubChem (CID 161299623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).