(6S)-5-[(2R)-1-(2-benzylphenoxy)propan-2-yl]-6-methyl-7,9,10-trioxa-5-aza-8λ5-phosphatricyclo[6.1.1.01,6]decane 8-oxide

C22H26NO5P — CID 168859775

IUPAC(6S)-5-[(2R)-1-(2-benzylphenoxy)propan-2-yl]-6-methyl-7,9,10-trioxa-5-aza-8λ5-phosphatricyclo[6.1.1.01,6]decane 8-oxide
SMILESC[C@H](COc1ccccc1Cc1ccccc1)N1CCCC23OP(=O)(O2)O[C@]13C
InChIInChI=1S/C22H26NO5P/c1-17(23-14-8-13-22-21(23,2)26-29(24,27-22)28-22)16-25-20-12-7-6-11-19(20)15-18-9-4-3-5-10-18/h3-7,9-12,17H,8,13-16H2,1-2H3/t17-,21+,22?,29?/m1/s1
InChIKeyWLNYEZPBFURPNQ-ICHBABAESA-N
MW415.43 g/mol
LogP4.74
Rot. Bonds6

About (6S)-5-[(2R)-1-(2-benzylphenoxy)propan-2-yl]-6-methyl-7,9,10-trioxa-5-aza-8λ5-phosphatricyclo[6.1.1.01,6]decane 8-oxide

(6S)-5-[(2R)-1-(2-benzylphenoxy)propan-2-yl]-6-methyl-7,9,10-trioxa-5-aza-8λ5-phosphatricyclo[6.1.1.01,6]decane 8-oxide (PubChem CID 168859775) has the molecular formula C22H26NO5P and a molecular weight of 415.43 g/mol. Its IUPAC name is (6S)-5-[(2R)-1-(2-benzylphenoxy)propan-2-yl]-6-methyl-7,9,10-trioxa-5-aza-8λ5-phosphatricyclo[6.1.1.01,6]decane 8-oxide.

Molecular Properties

Compound Name(6S)-5-[(2R)-1-(2-benzylphenoxy)propan-2-yl]-6-methyl-7,9,10-trioxa-5-aza-8λ5-phosphatricyclo[6.1.1.01,6]decane 8-oxide
PubChem CID168859775
Molecular FormulaC22H26NO5P
Molecular Weight415.43 g/mol
Exact Mass415.15
IUPAC Name(6S)-5-[(2R)-1-(2-benzylphenoxy)propan-2-yl]-6-methyl-7,9,10-trioxa-5-aza-8λ5-phosphatricyclo[6.1.1.01,6]decane 8-oxide
SMILESC[C@H](COc1ccccc1Cc1ccccc1)N1CCCC23OP(=O)(O2)O[C@]13C
InChIInChI=1S/C22H26NO5P/c1-17(23-14-8-13-22-21(23,2)26-29(24,27-22)28-22)16-25-20-12-7-6-11-19(20)15-18-9-4-3-5-10-18/h3-7,9-12,17H,8,13-16H2,1-2H3/t17-,21+,22?,29?/m1/s1
InChIKeyWLNYEZPBFURPNQ-ICHBABAESA-N
XLogP4.74
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(2R)-1-(2-benzylphenoxy)propan-2-yl]-6-methyl-7,9,10-trioxa-5-aza-8λ5-phosphatricyclo[6.1.1.01,6]decane 8-oxide?
The IUPAC name of (6S)-5-[(2R)-1-(2-benzylphenoxy)propan-2-yl]-6-methyl-7,9,10-trioxa-5-aza-8λ5-phosphatricyclo[6.1.1.01,6]decane 8-oxide (CID 168859775) is (6S)-5-[(2R)-1-(2-benzylphenoxy)propan-2-yl]-6-methyl-7,9,10-trioxa-5-aza-8λ5-phosphatricyclo[6.1.1.01,6]decane 8-oxide.
What is the SMILES notation for (6S)-5-[(2R)-1-(2-benzylphenoxy)propan-2-yl]-6-methyl-7,9,10-trioxa-5-aza-8λ5-phosphatricyclo[6.1.1.01,6]decane 8-oxide?
The canonical SMILES for (6S)-5-[(2R)-1-(2-benzylphenoxy)propan-2-yl]-6-methyl-7,9,10-trioxa-5-aza-8λ5-phosphatricyclo[6.1.1.01,6]decane 8-oxide is C[C@H](COc1ccccc1Cc1ccccc1)N1CCCC23OP(=O)(O2)O[C@]13C.
What is the InChIKey of (6S)-5-[(2R)-1-(2-benzylphenoxy)propan-2-yl]-6-methyl-7,9,10-trioxa-5-aza-8λ5-phosphatricyclo[6.1.1.01,6]decane 8-oxide?
The InChIKey is WLNYEZPBFURPNQ-ICHBABAESA-N. The full InChI is InChI=1S/C22H26NO5P/c1-17(23-14-8-13-22-21(23,2)26-29(24,27-22)28-22)16-25-20-12-7-6-11-19(20)15-18-9-4-3-5-10-18/h3-7,9-12,17H,8,13-16H2,1-2H3/t17-,21+,22?,29?/m1/s1.
What are the key properties of (6S)-5-[(2R)-1-(2-benzylphenoxy)propan-2-yl]-6-methyl-7,9,10-trioxa-5-aza-8λ5-phosphatricyclo[6.1.1.01,6]decane 8-oxide?
(6S)-5-[(2R)-1-(2-benzylphenoxy)propan-2-yl]-6-methyl-7,9,10-trioxa-5-aza-8λ5-phosphatricyclo[6.1.1.01,6]decane 8-oxide has a molecular weight of 415.43 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[(2R)-1-(2-benzylphenoxy)propan-2-yl]-6-methyl-7,9,10-trioxa-5-aza-8λ5-phosphatricyclo[6.1.1.01,6]decane 8-oxide is sourced from PubChem (CID 168859775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).