[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane

C37H68O2Si2 — CID 58906179

IUPAC[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESC=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCC)CC[C@@H]23)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H68O2Si2/c1-15-16-18-27(2)31-22-23-32-30(19-17-24-37(31,32)10)21-20-29-25-33(38-40(11,12)35(4,5)6)28(3)34(26-29)39-41(13,14)36(7,8)9/h20-21,27,31-34H,3,15-19,22-26H2,1-2,4-14H3/b30-21+/t27-,31+,32-,33+,34+,37+/m0/s1
InChIKeyJYKIFUOUYGVPSC-BHGCMXTESA-N
MW601.12 g/mol
LogP12.01
Rot. Bonds9

About [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane

[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane (PubChem CID 58906179) has the molecular formula C37H68O2Si2 and a molecular weight of 601.12 g/mol. Its IUPAC name is [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
PubChem CID58906179
Molecular FormulaC37H68O2Si2
Molecular Weight601.12 g/mol
Exact Mass600.48
IUPAC Name[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESC=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCC)CC[C@@H]23)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H68O2Si2/c1-15-16-18-27(2)31-22-23-32-30(19-17-24-37(31,32)10)21-20-29-25-33(38-40(11,12)35(4,5)6)28(3)34(26-29)39-41(13,14)36(7,8)9/h20-21,27,31-34H,3,15-19,22-26H2,1-2,4-14H3/b30-21+/t27-,31+,32-,33+,34+,37+/m0/s1
InChIKeyJYKIFUOUYGVPSC-BHGCMXTESA-N
XLogP12.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.12
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane (CID 58906179) is [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane is C=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCC)CC[C@@H]23)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?
The InChIKey is JYKIFUOUYGVPSC-BHGCMXTESA-N. The full InChI is InChI=1S/C37H68O2Si2/c1-15-16-18-27(2)31-22-23-32-30(19-17-24-37(31,32)10)21-20-29-25-33(38-40(11,12)35(4,5)6)28(3)34(26-29)39-41(13,14)36(7,8)9/h20-21,27,31-34H,3,15-19,22-26H2,1-2,4-14H3/b30-21+/t27-,31+,32-,33+,34+,37+/m0/s1.
What are the key properties of [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?
[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 601.12 g/mol, XLogP of 12.01, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 58906179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).