CID 174148102

C12H23BO7P2S — CID 174148102

IUPAC—
SMILES[B][C@H]1C[C@H](/C=C/P(=O)(O)O)[C@@H](OC)[C@H]1OP(O)(=S)OC(C)(C)C
InChIInChI=1S/C12H23BO7P2S/c1-12(2,3)20-22(17,23)19-11-9(13)7-8(10(11)18-4)5-6-21(14,15)16/h5-6,8-11H,7H2,1-4H3,(H,17,23)(H2,14,15,16)/b6-5+/t8-,9-,10+,11-,22?/m0/s1
InChIKeyKOZBYVUGSTVLBQ-LMIYTUKNSA-N
MW384.14 g/mol
LogP2.09
Rot. Bonds6

About CID 174148102

CID 174148102 (PubChem CID 174148102) has the molecular formula C12H23BO7P2S and a molecular weight of 384.14 g/mol.

Molecular Properties

Compound NameCID 174148102
PubChem CID174148102
Molecular FormulaC12H23BO7P2S
Molecular Weight384.14 g/mol
Exact Mass384.07
IUPAC Name—
SMILES[B][C@H]1C[C@H](/C=C/P(=O)(O)O)[C@@H](OC)[C@H]1OP(O)(=S)OC(C)(C)C
InChIInChI=1S/C12H23BO7P2S/c1-12(2,3)20-22(17,23)19-11-9(13)7-8(10(11)18-4)5-6-21(14,15)16/h5-6,8-11H,7H2,1-4H3,(H,17,23)(H2,14,15,16)/b6-5+/t8-,9-,10+,11-,22?/m0/s1
InChIKeyKOZBYVUGSTVLBQ-LMIYTUKNSA-N
XLogP2.09
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.14
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174148102?
The IUPAC name of CID 174148102 (CID 174148102) is not available.
What is the SMILES notation for CID 174148102?
The canonical SMILES for CID 174148102 is [B][C@H]1C[C@H](/C=C/P(=O)(O)O)[C@@H](OC)[C@H]1OP(O)(=S)OC(C)(C)C.
What is the InChIKey of CID 174148102?
The InChIKey is KOZBYVUGSTVLBQ-LMIYTUKNSA-N. The full InChI is InChI=1S/C12H23BO7P2S/c1-12(2,3)20-22(17,23)19-11-9(13)7-8(10(11)18-4)5-6-21(14,15)16/h5-6,8-11H,7H2,1-4H3,(H,17,23)(H2,14,15,16)/b6-5+/t8-,9-,10+,11-,22?/m0/s1.
What are the key properties of CID 174148102?
CID 174148102 has a molecular weight of 384.14 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174148102 is sourced from PubChem (CID 174148102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).