(5S,9S)-5,9-ditert-butyl-7-hydroxy-3,11-dioxa-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undec-1-ene 7-oxide

C14H25N2O4P — CID 149154099

IUPAC(5S,9S)-5,9-ditert-butyl-7-hydroxy-3,11-dioxa-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undec-1-ene 7-oxide
SMILESCC(C)(C)[C@H]1COC2=C3OC[C@H](C(C)(C)C)N3P(=O)(O)N21
InChIInChI=1S/C14H25N2O4P/c1-13(2,3)9-7-19-11-12-16(21(17,18)15(9)11)10(8-20-12)14(4,5)6/h9-10H,7-8H2,1-6H3,(H,17,18)/t9-,10-/m1/s1
InChIKeyRMRAZWGIFLAEQV-NXEZZACHSA-N
MW316.34 g/mol
LogP2.72
Rot. Bonds

About (5S,9S)-5,9-ditert-butyl-7-hydroxy-3,11-dioxa-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undec-1-ene 7-oxide

(5S,9S)-5,9-ditert-butyl-7-hydroxy-3,11-dioxa-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undec-1-ene 7-oxide (PubChem CID 149154099) has the molecular formula C14H25N2O4P and a molecular weight of 316.34 g/mol. Its IUPAC name is (5S,9S)-5,9-ditert-butyl-7-hydroxy-3,11-dioxa-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undec-1-ene 7-oxide.

Molecular Properties

Compound Name(5S,9S)-5,9-ditert-butyl-7-hydroxy-3,11-dioxa-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undec-1-ene 7-oxide
PubChem CID149154099
Molecular FormulaC14H25N2O4P
Molecular Weight316.34 g/mol
Exact Mass316.16
IUPAC Name(5S,9S)-5,9-ditert-butyl-7-hydroxy-3,11-dioxa-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undec-1-ene 7-oxide
SMILESCC(C)(C)[C@H]1COC2=C3OC[C@H](C(C)(C)C)N3P(=O)(O)N21
InChIInChI=1S/C14H25N2O4P/c1-13(2,3)9-7-19-11-12-16(21(17,18)15(9)11)10(8-20-12)14(4,5)6/h9-10H,7-8H2,1-6H3,(H,17,18)/t9-,10-/m1/s1
InChIKeyRMRAZWGIFLAEQV-NXEZZACHSA-N
XLogP2.72
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,9S)-5,9-ditert-butyl-7-hydroxy-3,11-dioxa-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undec-1-ene 7-oxide?
The IUPAC name of (5S,9S)-5,9-ditert-butyl-7-hydroxy-3,11-dioxa-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undec-1-ene 7-oxide (CID 149154099) is (5S,9S)-5,9-ditert-butyl-7-hydroxy-3,11-dioxa-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undec-1-ene 7-oxide.
What is the SMILES notation for (5S,9S)-5,9-ditert-butyl-7-hydroxy-3,11-dioxa-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undec-1-ene 7-oxide?
The canonical SMILES for (5S,9S)-5,9-ditert-butyl-7-hydroxy-3,11-dioxa-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undec-1-ene 7-oxide is CC(C)(C)[C@H]1COC2=C3OC[C@H](C(C)(C)C)N3P(=O)(O)N21.
What is the InChIKey of (5S,9S)-5,9-ditert-butyl-7-hydroxy-3,11-dioxa-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undec-1-ene 7-oxide?
The InChIKey is RMRAZWGIFLAEQV-NXEZZACHSA-N. The full InChI is InChI=1S/C14H25N2O4P/c1-13(2,3)9-7-19-11-12-16(21(17,18)15(9)11)10(8-20-12)14(4,5)6/h9-10H,7-8H2,1-6H3,(H,17,18)/t9-,10-/m1/s1.
What are the key properties of (5S,9S)-5,9-ditert-butyl-7-hydroxy-3,11-dioxa-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undec-1-ene 7-oxide?
(5S,9S)-5,9-ditert-butyl-7-hydroxy-3,11-dioxa-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undec-1-ene 7-oxide has a molecular weight of 316.34 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-5,9-ditert-butyl-7-hydroxy-3,11-dioxa-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undec-1-ene 7-oxide is sourced from PubChem (CID 149154099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).