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

C16H25N2O3P — CID 100941312

IUPAC[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-(2-methoxyphenyl)methanol
SMILESCOc1ccccc1C(O)[P+]1([O-])N(C)[C@H]2CCCC[C@@H]2N1C
InChIInChI=1S/C16H25N2O3P/c1-17-13-9-5-6-10-14(13)18(2)22(17,20)16(19)12-8-4-7-11-15(12)21-3/h4,7-8,11,13-14,16,19H,5-6,9-10H2,1-3H3/t13-,14-,16?/m0/s1
InChIKeyVHSXLFQPUHFMRY-ADTLFGHVSA-N
MW324.36 g/mol
LogP2.00
Rot. Bonds3

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

[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-(2-methoxyphenyl)methanol (PubChem CID 100941312) has the molecular formula C16H25N2O3P and a molecular weight of 324.36 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]-(2-methoxyphenyl)methanol.

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]-(2-methoxyphenyl)methanol
PubChem CID100941312
Molecular FormulaC16H25N2O3P
Molecular Weight324.36 g/mol
Exact Mass324.16
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]-(2-methoxyphenyl)methanol
SMILESCOc1ccccc1C(O)[P+]1([O-])N(C)[C@H]2CCCC[C@@H]2N1C
InChIInChI=1S/C16H25N2O3P/c1-17-13-9-5-6-10-14(13)18(2)22(17,20)16(19)12-8-4-7-11-15(12)21-3/h4,7-8,11,13-14,16,19H,5-6,9-10H2,1-3H3/t13-,14-,16?/m0/s1
InChIKeyVHSXLFQPUHFMRY-ADTLFGHVSA-N
XLogP2.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-(2-methoxyphenyl)methanol with MolForge

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Related Compounds

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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]-(2-methoxyphenyl)methanol?
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]-(2-methoxyphenyl)methanol (CID 100941312) is [(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-(2-methoxyphenyl)methanol.
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]-(2-methoxyphenyl)methanol?
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]-(2-methoxyphenyl)methanol is COc1ccccc1C(O)[P+]1([O-])N(C)[C@H]2CCCC[C@@H]2N1C.
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]-(2-methoxyphenyl)methanol?
The InChIKey is VHSXLFQPUHFMRY-ADTLFGHVSA-N. The full InChI is InChI=1S/C16H25N2O3P/c1-17-13-9-5-6-10-14(13)18(2)22(17,20)16(19)12-8-4-7-11-15(12)21-3/h4,7-8,11,13-14,16,19H,5-6,9-10H2,1-3H3/t13-,14-,16?/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]-(2-methoxyphenyl)methanol?
[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-(2-methoxyphenyl)methanol has a molecular weight of 324.36 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-(2-methoxyphenyl)methanol is sourced from PubChem (CID 100941312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).