CID 101042348

C29H43ClO3SiZn- — CID 101042348

IUPAC—
SMILES[CH2][C@H](C)[C@@H]1OC(C)(C)O[C@H]([C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C.[Cl-].[Zn]
InChIInChI=1S/C29H43O3Si.ClH.Zn/c1-21(2)26-23(4)27(32-29(8,9)31-26)22(3)20-30-33(28(5,6)7,24-16-12-10-13-17-24)25-18-14-11-15-19-25;;/h10-19,21-23,26-27H,1,20H2,2-9H3;1H;/p-1/t21-,22-,23-,26+,27-;;/m1../s1
InChIKeyYAHUFWGLLQBGCA-FGXXTUNKSA-M
MW568.59 g/mol
LogP2.83
Rot. Bonds7

About CID 101042348

CID 101042348 (PubChem CID 101042348) has the molecular formula C29H43ClO3SiZn- and a molecular weight of 568.59 g/mol.

Molecular Properties

Compound NameCID 101042348
PubChem CID101042348
Molecular FormulaC29H43ClO3SiZn-
Molecular Weight568.59 g/mol
Exact Mass566.20
IUPAC Name—
SMILES[CH2][C@H](C)[C@@H]1OC(C)(C)O[C@H]([C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C.[Cl-].[Zn]
InChIInChI=1S/C29H43O3Si.ClH.Zn/c1-21(2)26-23(4)27(32-29(8,9)31-26)22(3)20-30-33(28(5,6)7,24-16-12-10-13-17-24)25-18-14-11-15-19-25;;/h10-19,21-23,26-27H,1,20H2,2-9H3;1H;/p-1/t21-,22-,23-,26+,27-;;/m1../s1
InChIKeyYAHUFWGLLQBGCA-FGXXTUNKSA-M
XLogP2.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.59
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(2S,4S)-2-ethyl-4-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]pentoxy]-diphenylsilane
CID 10886719
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 23242980
prop-2-enyl (E,2R,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4,6,8-trimethyl-9-oxonon-7-enoate
CID 10908938
[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944
(3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
CID 135017592
(4R,5R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-6-methylidene-1,3-dioxan-2-one
CID 10598435
(R)-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-ethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
CID 122366240
tert-butyl-[[(4R,5S,6R)-6-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane
CID 11421408
[(4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methanol
CID 102393035
tert-butyl-diphenyl-[(2S)-2-[(2R,3S)-3-[(1R)-1-trimethylsilyloxybut-3-enyl]oxiran-2-yl]propoxy]silane
CID 177480214
tert-butyl-[2-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]-diphenylsilane
CID 11541417
tert-butyl-[(3R,6R)-6-[(5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylheptan-2-yl]oxy-diphenylsilane
CID 58304583

Frequently Asked Questions

What is the IUPAC name of CID 101042348?
The IUPAC name of CID 101042348 (CID 101042348) is not available.
What is the SMILES notation for CID 101042348?
The canonical SMILES for CID 101042348 is [CH2][C@H](C)[C@@H]1OC(C)(C)O[C@H]([C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C.[Cl-].[Zn].
What is the InChIKey of CID 101042348?
The InChIKey is YAHUFWGLLQBGCA-FGXXTUNKSA-M. The full InChI is InChI=1S/C29H43O3Si.ClH.Zn/c1-21(2)26-23(4)27(32-29(8,9)31-26)22(3)20-30-33(28(5,6)7,24-16-12-10-13-17-24)25-18-14-11-15-19-25;;/h10-19,21-23,26-27H,1,20H2,2-9H3;1H;/p-1/t21-,22-,23-,26+,27-;;/m1../s1.
What are the key properties of CID 101042348?
CID 101042348 has a molecular weight of 568.59 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101042348 is sourced from PubChem (CID 101042348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).