CID 58635913

C9H14BO4S — CID 58635913

IUPAC—
SMILES[3H][B]SOCC1=C[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C9H14BO4S/c1-9(2)13-7-5(4-12-15-10)3-6(11)8(7)14-9/h3,6-8,10-11H,4H2,1-2H3/t6-,7-,8+/m1/s1/i10T
InChIKeyMSZGOZOSANMURP-UXGOXPDDSA-N
MW231.09 g/mol
LogP0.29
Rot. Bonds4

About CID 58635913

CID 58635913 (PubChem CID 58635913) has the molecular formula C9H14BO4S and a molecular weight of 231.09 g/mol.

Molecular Properties

Compound NameCID 58635913
PubChem CID58635913
Molecular FormulaC9H14BO4S
Molecular Weight231.09 g/mol
Exact Mass231.08
IUPAC Name—
SMILES[3H][B]SOCC1=C[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C9H14BO4S/c1-9(2)13-7-5(4-12-15-10)3-6(11)8(7)14-9/h3,6-8,10-11H,4H2,1-2H3/t6-,7-,8+/m1/s1/i10T
InChIKeyMSZGOZOSANMURP-UXGOXPDDSA-N
XLogP0.29
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Fluoro-6-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydro-4h-cyclopenta[d][1,3]dioxol-4-ol
CID 171396593
1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)ethanol
CID 10058206
(3aR,6R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 11077457
(3aR,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 11808759
(3aS,6R)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 57930776
(3aS,4S,6aR)-2,2,5-trimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 58329298
(3aR,6S,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 58341401
(3aR,6R)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;yttrium
CID 58635891
(3aS,6S)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;yttrium
CID 58635895
(3aR,6S)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;yttrium
CID 58635905
(3aS,6R)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;yttrium
CID 58635907
CID 58635911
CID 58635911

Frequently Asked Questions

What is the IUPAC name of CID 58635913?
The IUPAC name of CID 58635913 (CID 58635913) is not available.
What is the SMILES notation for CID 58635913?
The canonical SMILES for CID 58635913 is [3H][B]SOCC1=C[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of CID 58635913?
The InChIKey is MSZGOZOSANMURP-UXGOXPDDSA-N. The full InChI is InChI=1S/C9H14BO4S/c1-9(2)13-7-5(4-12-15-10)3-6(11)8(7)14-9/h3,6-8,10-11H,4H2,1-2H3/t6-,7-,8+/m1/s1/i10T.
What are the key properties of CID 58635913?
CID 58635913 has a molecular weight of 231.09 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58635913 is sourced from PubChem (CID 58635913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).