(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-2-(2-phenylsulfanylphenyl)-1,3-dioxolane;carbon monoxide;chromium

C26H30CrO7S — CID 134899118

IUPAC(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-2-(2-phenylsulfanylphenyl)-1,3-dioxolane;carbon monoxide;chromium
SMILESCOC(C)(C)[C@@H]1OC(c2ccccc2Sc2ccccc2)O[C@H]1C(C)(C)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C23H30O4S.3CO.Cr/c1-22(2,24-5)19-20(23(3,4)25-6)27-21(26-19)17-14-10-11-15-18(17)28-16-12-8-7-9-13-16;3*1-2;/h7-15,19-21H,1-6H3;;;;/t19-,20-;;;;/m1..../s1
InChIKeyVDQZBQBLNXQEME-XQHCZWOQSA-N
MW538.58 g/mol
LogP5.36
Rot. Bonds7

About (4R,5R)-4,5-bis(2-methoxypropan-2-yl)-2-(2-phenylsulfanylphenyl)-1,3-dioxolane;carbon monoxide;chromium

(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-2-(2-phenylsulfanylphenyl)-1,3-dioxolane;carbon monoxide;chromium (PubChem CID 134899118) has the molecular formula C26H30CrO7S and a molecular weight of 538.58 g/mol. Its IUPAC name is (4R,5R)-4,5-bis(2-methoxypropan-2-yl)-2-(2-phenylsulfanylphenyl)-1,3-dioxolane;carbon monoxide;chromium.

Molecular Properties

Compound Name(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-2-(2-phenylsulfanylphenyl)-1,3-dioxolane;carbon monoxide;chromium
PubChem CID134899118
Molecular FormulaC26H30CrO7S
Molecular Weight538.58 g/mol
Exact Mass538.11
IUPAC Name(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-2-(2-phenylsulfanylphenyl)-1,3-dioxolane;carbon monoxide;chromium
SMILESCOC(C)(C)[C@@H]1OC(c2ccccc2Sc2ccccc2)O[C@H]1C(C)(C)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C23H30O4S.3CO.Cr/c1-22(2,24-5)19-20(23(3,4)25-6)27-21(26-19)17-14-10-11-15-18(17)28-16-12-8-7-9-13-16;3*1-2;/h7-15,19-21H,1-6H3;;;;/t19-,20-;;;;/m1..../s1
InChIKeyVDQZBQBLNXQEME-XQHCZWOQSA-N
XLogP5.36
TPSA96.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-bis(2-methoxypropan-2-yl)-2-(2-phenylsulfanylphenyl)-1,3-dioxolane;carbon monoxide;chromium?
The IUPAC name of (4R,5R)-4,5-bis(2-methoxypropan-2-yl)-2-(2-phenylsulfanylphenyl)-1,3-dioxolane;carbon monoxide;chromium (CID 134899118) is (4R,5R)-4,5-bis(2-methoxypropan-2-yl)-2-(2-phenylsulfanylphenyl)-1,3-dioxolane;carbon monoxide;chromium.
What is the SMILES notation for (4R,5R)-4,5-bis(2-methoxypropan-2-yl)-2-(2-phenylsulfanylphenyl)-1,3-dioxolane;carbon monoxide;chromium?
The canonical SMILES for (4R,5R)-4,5-bis(2-methoxypropan-2-yl)-2-(2-phenylsulfanylphenyl)-1,3-dioxolane;carbon monoxide;chromium is COC(C)(C)[C@@H]1OC(c2ccccc2Sc2ccccc2)O[C@H]1C(C)(C)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr].
What is the InChIKey of (4R,5R)-4,5-bis(2-methoxypropan-2-yl)-2-(2-phenylsulfanylphenyl)-1,3-dioxolane;carbon monoxide;chromium?
The InChIKey is VDQZBQBLNXQEME-XQHCZWOQSA-N. The full InChI is InChI=1S/C23H30O4S.3CO.Cr/c1-22(2,24-5)19-20(23(3,4)25-6)27-21(26-19)17-14-10-11-15-18(17)28-16-12-8-7-9-13-16;3*1-2;/h7-15,19-21H,1-6H3;;;;/t19-,20-;;;;/m1..../s1.
What are the key properties of (4R,5R)-4,5-bis(2-methoxypropan-2-yl)-2-(2-phenylsulfanylphenyl)-1,3-dioxolane;carbon monoxide;chromium?
(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-2-(2-phenylsulfanylphenyl)-1,3-dioxolane;carbon monoxide;chromium has a molecular weight of 538.58 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-bis(2-methoxypropan-2-yl)-2-(2-phenylsulfanylphenyl)-1,3-dioxolane;carbon monoxide;chromium is sourced from PubChem (CID 134899118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).