[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-phenylmethanol

C15H23N2O2P — CID 100941308

IUPAC[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-phenylmethanol
SMILESCN1[C@H]2CCCC[C@@H]2N(C)[P+]1([O-])C(O)c1ccccc1
InChIInChI=1S/C15H23N2O2P/c1-16-13-10-6-7-11-14(13)17(2)20(16,19)15(18)12-8-4-3-5-9-12/h3-5,8-9,13-15,18H,6-7,10-11H2,1-2H3/t13-,14-,15?/m0/s1
InChIKeyTTWWUQFPIIOEDV-ZYOSVBKOSA-N
MW294.33 g/mol
LogP1.99
Rot. Bonds2

About [(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-phenylmethanol

[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-phenylmethanol (PubChem CID 100941308) has the molecular formula C15H23N2O2P and a molecular weight of 294.33 g/mol. Its IUPAC name is [(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-phenylmethanol.

Molecular Properties

Compound Name[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-phenylmethanol
PubChem CID100941308
Molecular FormulaC15H23N2O2P
Molecular Weight294.33 g/mol
Exact Mass294.15
IUPAC Name[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-phenylmethanol
SMILESCN1[C@H]2CCCC[C@@H]2N(C)[P+]1([O-])C(O)c1ccccc1
InChIInChI=1S/C15H23N2O2P/c1-16-13-10-6-7-11-14(13)17(2)20(16,19)15(18)12-8-4-3-5-9-12/h3-5,8-9,13-15,18H,6-7,10-11H2,1-2H3/t13-,14-,15?/m0/s1
InChIKeyTTWWUQFPIIOEDV-ZYOSVBKOSA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-phenylmethanol?
The IUPAC name of [(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-phenylmethanol (CID 100941308) is [(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-phenylmethanol.
What is the SMILES notation for [(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-phenylmethanol?
The canonical SMILES for [(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-phenylmethanol is CN1[C@H]2CCCC[C@@H]2N(C)[P+]1([O-])C(O)c1ccccc1.
What is the InChIKey of [(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-phenylmethanol?
The InChIKey is TTWWUQFPIIOEDV-ZYOSVBKOSA-N. The full InChI is InChI=1S/C15H23N2O2P/c1-16-13-10-6-7-11-14(13)17(2)20(16,19)15(18)12-8-4-3-5-9-12/h3-5,8-9,13-15,18H,6-7,10-11H2,1-2H3/t13-,14-,15?/m0/s1.
What are the key properties of [(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-phenylmethanol?
[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-phenylmethanol has a molecular weight of 294.33 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-phenylmethanol is sourced from PubChem (CID 100941308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).