(1S,8S,9S)-1-methyl-8-phenyl-8λ5-phosphatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene 8-oxide

C22H19OP — CID 132961425

IUPAC(1S,8S,9S)-1-methyl-8-phenyl-8λ5-phosphatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene 8-oxide
SMILESC[C@]12C[C@@H](c3ccccc31)[P@](=O)(c1ccccc1)c1ccccc12
InChIInChI=1S/C22H19OP/c1-22-15-21(17-11-5-6-12-18(17)22)24(23,16-9-3-2-4-10-16)20-14-8-7-13-19(20)22/h2-14,21H,15H2,1H3/t21-,22-,24-/m0/s1
InChIKeyVOEDRRJOTCXCLL-FIXSFTCYSA-N
MW330.37 g/mol
LogP4.76
Rot. Bonds1

About (1S,8S,9S)-1-methyl-8-phenyl-8λ5-phosphatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene 8-oxide

(1S,8S,9S)-1-methyl-8-phenyl-8λ5-phosphatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene 8-oxide (PubChem CID 132961425) has the molecular formula C22H19OP and a molecular weight of 330.37 g/mol. Its IUPAC name is (1S,8S,9S)-1-methyl-8-phenyl-8λ5-phosphatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene 8-oxide.

Molecular Properties

Compound Name(1S,8S,9S)-1-methyl-8-phenyl-8λ5-phosphatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene 8-oxide
PubChem CID132961425
Molecular FormulaC22H19OP
Molecular Weight330.37 g/mol
Exact Mass330.12
IUPAC Name(1S,8S,9S)-1-methyl-8-phenyl-8λ5-phosphatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene 8-oxide
SMILESC[C@]12C[C@@H](c3ccccc31)[P@](=O)(c1ccccc1)c1ccccc12
InChIInChI=1S/C22H19OP/c1-22-15-21(17-11-5-6-12-18(17)22)24(23,16-9-3-2-4-10-16)20-14-8-7-13-19(20)22/h2-14,21H,15H2,1H3/t21-,22-,24-/m0/s1
InChIKeyVOEDRRJOTCXCLL-FIXSFTCYSA-N
XLogP4.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S)-1-methyl-8-phenyl-8λ5-phosphatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene 8-oxide?
The IUPAC name of (1S,8S,9S)-1-methyl-8-phenyl-8λ5-phosphatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene 8-oxide (CID 132961425) is (1S,8S,9S)-1-methyl-8-phenyl-8λ5-phosphatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene 8-oxide.
What is the SMILES notation for (1S,8S,9S)-1-methyl-8-phenyl-8λ5-phosphatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene 8-oxide?
The canonical SMILES for (1S,8S,9S)-1-methyl-8-phenyl-8λ5-phosphatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene 8-oxide is C[C@]12C[C@@H](c3ccccc31)[P@](=O)(c1ccccc1)c1ccccc12.
What is the InChIKey of (1S,8S,9S)-1-methyl-8-phenyl-8λ5-phosphatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene 8-oxide?
The InChIKey is VOEDRRJOTCXCLL-FIXSFTCYSA-N. The full InChI is InChI=1S/C22H19OP/c1-22-15-21(17-11-5-6-12-18(17)22)24(23,16-9-3-2-4-10-16)20-14-8-7-13-19(20)22/h2-14,21H,15H2,1H3/t21-,22-,24-/m0/s1.
What are the key properties of (1S,8S,9S)-1-methyl-8-phenyl-8λ5-phosphatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene 8-oxide?
(1S,8S,9S)-1-methyl-8-phenyl-8λ5-phosphatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene 8-oxide has a molecular weight of 330.37 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9S)-1-methyl-8-phenyl-8λ5-phosphatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene 8-oxide is sourced from PubChem (CID 132961425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).