CID 158342487

C60H111BNaO7Si2 — CID 158342487

IUPAC—
SMILESC.C.CCO.C[C@H](C=O)[C@H]1CC[C@H]2/C(=C/[C@@H](C)[C@]34CC3C[C@H](O[Si](C)(C)C(C)(C)C)C4=O)CCC[C@]12C.C[C@H](CO)[C@H]1CC[C@H]2/C(=C/[C@@H](C)[C@]34CC3C[C@H](O[Si](C)(C)C(C)(C)C)C4O)CCC[C@]12C.[B].[H-].[Na+]
InChIInChI=1S/C28H50O3Si.C28H46O3Si.C2H6O.2CH4.B.Na.H/c2*1-18(17-29)22-11-12-23-20(10-9-13-27(22,23)6)14-19(2)28-16-21(28)15-24(25(28)30)31-32(7,8)26(3,4)5;1-2-3;;;;;/h14,18-19,21-25,29-30H,9-13,15-17H2,1-8H3;14,17-19,21-24H,9-13,15-16H2,1-8H3;3H,2H2,1H3;2*1H4;;;/q;;;;;;+1;-1/b2*20-14+;;;;;;/t18-,19-,21?,22-,23+,24+,25?,27-,28-;18-,19-,21?,22-,23+,24+,27-,28-;;;;;;/m11....../s1
InChIKeyDEGJIFJDHRLCBU-DLQZIYMVSA-N
MW1034.51 g/mol
LogP11.53
Rot. Bonds12

About CID 158342487

CID 158342487 (PubChem CID 158342487) has the molecular formula C60H111BNaO7Si2 and a molecular weight of 1034.51 g/mol.

Molecular Properties

Compound NameCID 158342487
PubChem CID158342487
Molecular FormulaC60H111BNaO7Si2
Molecular Weight1034.51 g/mol
Exact Mass1033.79
IUPAC Name—
SMILESC.C.CCO.C[C@H](C=O)[C@H]1CC[C@H]2/C(=C/[C@@H](C)[C@]34CC3C[C@H](O[Si](C)(C)C(C)(C)C)C4=O)CCC[C@]12C.C[C@H](CO)[C@H]1CC[C@H]2/C(=C/[C@@H](C)[C@]34CC3C[C@H](O[Si](C)(C)C(C)(C)C)C4O)CCC[C@]12C.[B].[H-].[Na+]
InChIInChI=1S/C28H50O3Si.C28H46O3Si.C2H6O.2CH4.B.Na.H/c2*1-18(17-29)22-11-12-23-20(10-9-13-27(22,23)6)14-19(2)28-16-21(28)15-24(25(28)30)31-32(7,8)26(3,4)5;1-2-3;;;;;/h14,18-19,21-25,29-30H,9-13,15-17H2,1-8H3;14,17-19,21-24H,9-13,15-16H2,1-8H3;3H,2H2,1H3;2*1H4;;;/q;;;;;;+1;-1/b2*20-14+;;;;;;/t18-,19-,21?,22-,23+,24+,25?,27-,28-;18-,19-,21?,22-,23+,24+,27-,28-;;;;;;/m11....../s1
InChIKeyDEGJIFJDHRLCBU-DLQZIYMVSA-N
XLogP11.53
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.51
LogP ≤ 511.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 159058728
CID 159058728
[(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate
CID 58019173
(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol;[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] benzoate
CID 123279159
(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol;(2S)-2-[(1R,3aS,4E,7aR)-4-[2-[(3S,5S)-3,5-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol;acetic acid
CID 159938635
(2S)-2-[(4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol
CID 58887406
CID 159206831
CID 159206831
(2R)-2-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol
CID 162761404
ethyl (3R,6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhept-4-enoate
CID 57109227
(2R)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal
CID 102024165
2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
CID 58906178
[(1S,3R)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2S)-pentan-2-yl]-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 91866006
[(1R,3R)-5-[2-[(3aS,7aR)-7a-methyl-1-[(2S)-pentan-2-yl]-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 91264027

Frequently Asked Questions

What is the IUPAC name of CID 158342487?
The IUPAC name of CID 158342487 (CID 158342487) is not available.
What is the SMILES notation for CID 158342487?
The canonical SMILES for CID 158342487 is C.C.CCO.C[C@H](C=O)[C@H]1CC[C@H]2/C(=C/[C@@H](C)[C@]34CC3C[C@H](O[Si](C)(C)C(C)(C)C)C4=O)CCC[C@]12C.C[C@H](CO)[C@H]1CC[C@H]2/C(=C/[C@@H](C)[C@]34CC3C[C@H](O[Si](C)(C)C(C)(C)C)C4O)CCC[C@]12C.[B].[H-].[Na+].
What is the InChIKey of CID 158342487?
The InChIKey is DEGJIFJDHRLCBU-DLQZIYMVSA-N. The full InChI is InChI=1S/C28H50O3Si.C28H46O3Si.C2H6O.2CH4.B.Na.H/c2*1-18(17-29)22-11-12-23-20(10-9-13-27(22,23)6)14-19(2)28-16-21(28)15-24(25(28)30)31-32(7,8)26(3,4)5;1-2-3;;;;;/h14,18-19,21-25,29-30H,9-13,15-17H2,1-8H3;14,17-19,21-24H,9-13,15-16H2,1-8H3;3H,2H2,1H3;2*1H4;;;/q;;;;;;+1;-1/b2*20-14+;;;;;;/t18-,19-,21?,22-,23+,24+,25?,27-,28-;18-,19-,21?,22-,23+,24+,27-,28-;;;;;;/m11....../s1.
What are the key properties of CID 158342487?
CID 158342487 has a molecular weight of 1034.51 g/mol, XLogP of 11.53, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158342487 is sourced from PubChem (CID 158342487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).