CID 10239533

C22H31MoO7Si — CID 10239533

IUPAC—
SMILESCC1(C)O[C@H]2O[C@H](C[C]3[CH][CH][CH][CH]3)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mo]
InChIInChI=1S/C19H31O4Si.3CO.Mo/c1-18(2,3)24(6,7)23-15-14(12-13-10-8-9-11-13)20-17-16(15)21-19(4,5)22-17;3*1-2;/h8-11,14-17H,12H2,1-7H3;;;;/t14-,15+,16-,17-;;;;/m1..../s1
InChIKeyRCDCCPMBNYBOSD-QSWQJEAISA-N
MW531.51 g/mol
LogP3.93
Rot. Bonds4

About CID 10239533

CID 10239533 (PubChem CID 10239533) has the molecular formula C22H31MoO7Si and a molecular weight of 531.51 g/mol.

Molecular Properties

Compound NameCID 10239533
PubChem CID10239533
Molecular FormulaC22H31MoO7Si
Molecular Weight531.51 g/mol
Exact Mass533.09
IUPAC Name—
SMILESCC1(C)O[C@H]2O[C@H](C[C]3[CH][CH][CH][CH]3)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mo]
InChIInChI=1S/C19H31O4Si.3CO.Mo/c1-18(2,3)24(6,7)23-15-14(12-13-10-8-9-11-13)20-17-16(15)21-19(4,5)22-17;3*1-2;/h8-11,14-17H,12H2,1-7H3;;;;/t14-,15+,16-,17-;;;;/m1..../s1
InChIKeyRCDCCPMBNYBOSD-QSWQJEAISA-N
XLogP3.93
TPSA96.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.51
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]oxan-3-one
CID 11740880
[(3aR,6S,6aR)-5-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-tert-butyl-dimethylsilane
CID 22831851
(1R)-1-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11782604
CID 71466934
CID 71466934
(3aR,5S,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carbaldehyde
CID 140772695
(1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,10-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-ol
CID 11057127
(3aR,5S,6S)-6-azido-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;[(2S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane
CID 160766996
[(3aR,4S,5S,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
CID 11071047
(3aS,5S,6R,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 10960947
CID 52937390
CID 52937390
[(3aS,4R,5S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methanol
CID 101072259
(2S,3S)-3-[(3aR,5R,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropanoic acid
CID 11373064

Frequently Asked Questions

What is the IUPAC name of CID 10239533?
The IUPAC name of CID 10239533 (CID 10239533) is not available.
What is the SMILES notation for CID 10239533?
The canonical SMILES for CID 10239533 is CC1(C)O[C@H]2O[C@H](C[C]3[CH][CH][CH][CH]3)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mo].
What is the InChIKey of CID 10239533?
The InChIKey is RCDCCPMBNYBOSD-QSWQJEAISA-N. The full InChI is InChI=1S/C19H31O4Si.3CO.Mo/c1-18(2,3)24(6,7)23-15-14(12-13-10-8-9-11-13)20-17-16(15)21-19(4,5)22-17;3*1-2;/h8-11,14-17H,12H2,1-7H3;;;;/t14-,15+,16-,17-;;;;/m1..../s1.
What are the key properties of CID 10239533?
CID 10239533 has a molecular weight of 531.51 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10239533 is sourced from PubChem (CID 10239533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).