CID 159546085

C36H70B4O18P2 — CID 159546085

IUPAC—
SMILESCOP(=O)(OC)OC.[B][C@H]1CC(O)[C@@H](COC(C)C)O1.[B][C@H]1CC(OC(C)C)[C@@H](CO)O1.[B][C@H]1CC(OC(C)C)[C@@H](COP(=O)(OC)OC2C[C@H]([B])O[C@@H]2COC(C)C)O1
InChIInChI=1S/C17H31B2O8P.2C8H15BO3.C3H9O4P/c1-10(2)22-8-14-13(7-17(19)25-14)27-28(20,21-5)23-9-15-12(24-11(3)4)6-16(18)26-15;1-5(2)11-4-7-6(10)3-8(9)12-7;1-5(2)11-6-3-8(9)12-7(6)4-10;1-5-8(4,6-2)7-3/h10-17H,6-9H2,1-5H3;2*5-8,10H,3-4H2,1-2H3;1-3H3/t12?,13?,14-,15-,16-,17-,28?;2*6?,7-,8-;/m111./s1
InChIKeyVPIZOMNQSULZHQ-BAHPFPCDSA-N
MW896.13 g/mol
LogP3.07
Rot. Bonds20

About CID 159546085

CID 159546085 (PubChem CID 159546085) has the molecular formula C36H70B4O18P2 and a molecular weight of 896.13 g/mol.

Molecular Properties

Compound NameCID 159546085
PubChem CID159546085
Molecular FormulaC36H70B4O18P2
Molecular Weight896.13 g/mol
Exact Mass896.44
IUPAC Name—
SMILESCOP(=O)(OC)OC.[B][C@H]1CC(O)[C@@H](COC(C)C)O1.[B][C@H]1CC(OC(C)C)[C@@H](CO)O1.[B][C@H]1CC(OC(C)C)[C@@H](COP(=O)(OC)OC2C[C@H]([B])O[C@@H]2COC(C)C)O1
InChIInChI=1S/C17H31B2O8P.2C8H15BO3.C3H9O4P/c1-10(2)22-8-14-13(7-17(19)25-14)27-28(20,21-5)23-9-15-12(24-11(3)4)6-16(18)26-15;1-5(2)11-4-7-6(10)3-8(9)12-7;1-5(2)11-6-3-8(9)12-7(6)4-10;1-5-8(4,6-2)7-3/h10-17H,6-9H2,1-5H3;2*5-8,10H,3-4H2,1-2H3;1-3H3/t12?,13?,14-,15-,16-,17-,28?;2*6?,7-,8-;/m111./s1
InChIKeyVPIZOMNQSULZHQ-BAHPFPCDSA-N
XLogP3.07
TPSA203.82 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.13
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

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CID 22965235
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CID 59925402
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CID 22965180
CID 22965180
methyl [(2R,4R,5S)-5-methyl-2-(propan-2-yloxymethyl)-4-sulfanyloxolan-3-yl] [(2R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methyl phosphate
CID 59925338
CID 59539992
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CID 161101261

Frequently Asked Questions

What is the IUPAC name of CID 159546085?
The IUPAC name of CID 159546085 (CID 159546085) is not available.
What is the SMILES notation for CID 159546085?
The canonical SMILES for CID 159546085 is COP(=O)(OC)OC.[B][C@H]1CC(O)[C@@H](COC(C)C)O1.[B][C@H]1CC(OC(C)C)[C@@H](CO)O1.[B][C@H]1CC(OC(C)C)[C@@H](COP(=O)(OC)OC2C[C@H]([B])O[C@@H]2COC(C)C)O1.
What is the InChIKey of CID 159546085?
The InChIKey is VPIZOMNQSULZHQ-BAHPFPCDSA-N. The full InChI is InChI=1S/C17H31B2O8P.2C8H15BO3.C3H9O4P/c1-10(2)22-8-14-13(7-17(19)25-14)27-28(20,21-5)23-9-15-12(24-11(3)4)6-16(18)26-15;1-5(2)11-4-7-6(10)3-8(9)12-7;1-5(2)11-6-3-8(9)12-7(6)4-10;1-5-8(4,6-2)7-3/h10-17H,6-9H2,1-5H3;2*5-8,10H,3-4H2,1-2H3;1-3H3/t12?,13?,14-,15-,16-,17-,28?;2*6?,7-,8-;/m111./s1.
What are the key properties of CID 159546085?
CID 159546085 has a molecular weight of 896.13 g/mol, XLogP of 3.07, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159546085 is sourced from PubChem (CID 159546085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).