CID 11443730

C18H20O6W+ — CID 11443730

IUPAC—
SMILES[C-]#CCC[C@@H](O)[C@H]1COC(C)(C)O1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[W+2]
InChIInChI=1S/C10H15O3.C5H5.3CO.W/c1-4-5-6-8(11)9-7-12-10(2,3)13-9;1-2-4-5-3-1;3*1-2;/h8-9,11H,5-7H2,2-3H3;1-5H;;;;/q-1;;;;;+2/t8-,9-;;;;;/m1...../s1
InChIKeyVDGPQGUQBYGKTO-IAIHYRIDSA-N
MW516.19 g/mol
LogP1.78
Rot. Bonds3

About CID 11443730

CID 11443730 (PubChem CID 11443730) has the molecular formula C18H20O6W+ and a molecular weight of 516.19 g/mol.

Molecular Properties

Compound NameCID 11443730
PubChem CID11443730
Molecular FormulaC18H20O6W+
Molecular Weight516.19 g/mol
Exact Mass516.08
IUPAC Name—
SMILES[C-]#CCC[C@@H](O)[C@H]1COC(C)(C)O1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[W+2]
InChIInChI=1S/C10H15O3.C5H5.3CO.W/c1-4-5-6-8(11)9-7-12-10(2,3)13-9;1-2-4-5-3-1;3*1-2;/h8-9,11H,5-7H2,2-3H3;1-5H;;;;/q-1;;;;;+2/t8-,9-;;;;;/m1...../s1
InChIKeyVDGPQGUQBYGKTO-IAIHYRIDSA-N
XLogP1.78
TPSA98.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.19
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadecan-1-ol
CID 71567298
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-1-ol
CID 11447934
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 68974036
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)prop-2-en-1-ol
CID 59026932
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
CID 12641503
(1S,2S)-1,2-bis[(4R)-2-(deuteriomethyl)-2-methyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 57154703
(1S)-3-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 10645786
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbuta-2,3-dien-1-ol
CID 11672787
N-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]but-2-ynamide
CID 146104750

Frequently Asked Questions

What is the IUPAC name of CID 11443730?
The IUPAC name of CID 11443730 (CID 11443730) is not available.
What is the SMILES notation for CID 11443730?
The canonical SMILES for CID 11443730 is [C-]#CCC[C@@H](O)[C@H]1COC(C)(C)O1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[W+2].
What is the InChIKey of CID 11443730?
The InChIKey is VDGPQGUQBYGKTO-IAIHYRIDSA-N. The full InChI is InChI=1S/C10H15O3.C5H5.3CO.W/c1-4-5-6-8(11)9-7-12-10(2,3)13-9;1-2-4-5-3-1;3*1-2;/h8-9,11H,5-7H2,2-3H3;1-5H;;;;/q-1;;;;;+2/t8-,9-;;;;;/m1...../s1.
What are the key properties of CID 11443730?
CID 11443730 has a molecular weight of 516.19 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11443730 is sourced from PubChem (CID 11443730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).