(6S,8S)-8-[(E)-undec-1-enyl]-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide

C17H29O4P — CID 134844083

IUPAC(6S,8S)-8-[(E)-undec-1-enyl]-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide
SMILESCCCCCCCCC/C=C/[C@@H]1C[C@H]2C=CCOP(=O)(O2)O1
InChIInChI=1S/C17H29O4P/c1-2-3-4-5-6-7-8-9-10-12-16-15-17-13-11-14-19-22(18,20-16)21-17/h10-13,16-17H,2-9,14-15H2,1H3/b12-10+/t16-,17-,22?/m1/s1
InChIKeyXWZSLAVYFYIYEL-YFUJPORESA-N
MW328.39 g/mol
LogP5.55
Rot. Bonds9

About (6S,8S)-8-[(E)-undec-1-enyl]-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide

(6S,8S)-8-[(E)-undec-1-enyl]-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide (PubChem CID 134844083) has the molecular formula C17H29O4P and a molecular weight of 328.39 g/mol. Its IUPAC name is (6S,8S)-8-[(E)-undec-1-enyl]-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide.

Molecular Properties

Compound Name(6S,8S)-8-[(E)-undec-1-enyl]-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide
PubChem CID134844083
Molecular FormulaC17H29O4P
Molecular Weight328.39 g/mol
Exact Mass328.18
IUPAC Name(6S,8S)-8-[(E)-undec-1-enyl]-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide
SMILESCCCCCCCCC/C=C/[C@@H]1C[C@H]2C=CCOP(=O)(O2)O1
InChIInChI=1S/C17H29O4P/c1-2-3-4-5-6-7-8-9-10-12-16-15-17-13-11-14-19-22(18,20-16)21-17/h10-13,16-17H,2-9,14-15H2,1H3/b12-10+/t16-,17-,22?/m1/s1
InChIKeyXWZSLAVYFYIYEL-YFUJPORESA-N
XLogP5.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.39
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,8S)-8-[(E)-undec-1-enyl]-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide?
The IUPAC name of (6S,8S)-8-[(E)-undec-1-enyl]-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide (CID 134844083) is (6S,8S)-8-[(E)-undec-1-enyl]-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide.
What is the SMILES notation for (6S,8S)-8-[(E)-undec-1-enyl]-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide?
The canonical SMILES for (6S,8S)-8-[(E)-undec-1-enyl]-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide is CCCCCCCCC/C=C/[C@@H]1C[C@H]2C=CCOP(=O)(O2)O1.
What is the InChIKey of (6S,8S)-8-[(E)-undec-1-enyl]-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide?
The InChIKey is XWZSLAVYFYIYEL-YFUJPORESA-N. The full InChI is InChI=1S/C17H29O4P/c1-2-3-4-5-6-7-8-9-10-12-16-15-17-13-11-14-19-22(18,20-16)21-17/h10-13,16-17H,2-9,14-15H2,1H3/b12-10+/t16-,17-,22?/m1/s1.
What are the key properties of (6S,8S)-8-[(E)-undec-1-enyl]-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide?
(6S,8S)-8-[(E)-undec-1-enyl]-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide has a molecular weight of 328.39 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S)-8-[(E)-undec-1-enyl]-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide is sourced from PubChem (CID 134844083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).