(1R,2R,5R,6S)-3-diethoxyphosphoryltricyclo[4.2.1.02,5]nona-3,7-diene

C13H19O3P — CID 53475283

IUPAC(1R,2R,5R,6S)-3-diethoxyphosphoryltricyclo[4.2.1.02,5]nona-3,7-diene
SMILESCCOP(=O)(OCC)C1=C[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H19O3P/c1-3-15-17(14,16-4-2)12-8-11-9-5-6-10(7-9)13(11)12/h5-6,8-11,13H,3-4,7H2,1-2H3/t9-,10+,11+,13-/m1/s1
InChIKeyMXSSFIAUQLZFOH-MPPDQPJWSA-N
MW254.27 g/mol
LogP3.59
Rot. Bonds5

About (1R,2R,5R,6S)-3-diethoxyphosphoryltricyclo[4.2.1.02,5]nona-3,7-diene

(1R,2R,5R,6S)-3-diethoxyphosphoryltricyclo[4.2.1.02,5]nona-3,7-diene (PubChem CID 53475283) has the molecular formula C13H19O3P and a molecular weight of 254.27 g/mol. Its IUPAC name is (1R,2R,5R,6S)-3-diethoxyphosphoryltricyclo[4.2.1.02,5]nona-3,7-diene.

Molecular Properties

Compound Name(1R,2R,5R,6S)-3-diethoxyphosphoryltricyclo[4.2.1.02,5]nona-3,7-diene
PubChem CID53475283
Molecular FormulaC13H19O3P
Molecular Weight254.27 g/mol
Exact Mass254.11
IUPAC Name(1R,2R,5R,6S)-3-diethoxyphosphoryltricyclo[4.2.1.02,5]nona-3,7-diene
SMILESCCOP(=O)(OCC)C1=C[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H19O3P/c1-3-15-17(14,16-4-2)12-8-11-9-5-6-10(7-9)13(11)12/h5-6,8-11,13H,3-4,7H2,1-2H3/t9-,10+,11+,13-/m1/s1
InChIKeyMXSSFIAUQLZFOH-MPPDQPJWSA-N
XLogP3.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Diethoxyphosphorylbicyclo[2.2.1]hept-2-ene
CID 14249797
(1S,4S,5Z)-5-[diethoxyphosphoryl(fluoro)methylidene]bicyclo[2.2.1]hept-2-ene
CID 10611338
(5E)-5-[diethoxyphosphoryl(fluoro)methylidene]bicyclo[2.2.1]hept-2-ene
CID 101010160
2-Bicyclo[2.2.1]hept-5-enyl(diethoxy)phosphane
CID 140270601
(1R,4S)-2-diethoxyphosphorylbicyclo[2.2.1]hept-2-ene
CID 10977276
2-Diethoxyphosphorylbicyclo[2.2.1]hept-2-ene
CID 15358105
(1S,2S,5R,6R)-3-butyl-4-diethoxyphosphoryltricyclo[4.2.1.02,5]nona-3,7-diene
CID 44221638
3-Diethoxyphosphoryltricyclo[4.2.1.02,5]nona-3,7-diene
CID 76039582
(1S,4S)-5-diethoxyphosphorylbicyclo[2.2.1]hept-2-ene
CID 101010821
(1S,4R)-2-diethoxyphosphorylbicyclo[2.2.1]hept-2-ene
CID 101946546
(1R,4S,5S,6R)-5-dimethoxyphosphoryl-6-methylbicyclo[2.2.1]hept-2-ene
CID 102388814

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6S)-3-diethoxyphosphoryltricyclo[4.2.1.02,5]nona-3,7-diene?
The IUPAC name of (1R,2R,5R,6S)-3-diethoxyphosphoryltricyclo[4.2.1.02,5]nona-3,7-diene (CID 53475283) is (1R,2R,5R,6S)-3-diethoxyphosphoryltricyclo[4.2.1.02,5]nona-3,7-diene.
What is the SMILES notation for (1R,2R,5R,6S)-3-diethoxyphosphoryltricyclo[4.2.1.02,5]nona-3,7-diene?
The canonical SMILES for (1R,2R,5R,6S)-3-diethoxyphosphoryltricyclo[4.2.1.02,5]nona-3,7-diene is CCOP(=O)(OCC)C1=C[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2R,5R,6S)-3-diethoxyphosphoryltricyclo[4.2.1.02,5]nona-3,7-diene?
The InChIKey is MXSSFIAUQLZFOH-MPPDQPJWSA-N. The full InChI is InChI=1S/C13H19O3P/c1-3-15-17(14,16-4-2)12-8-11-9-5-6-10(7-9)13(11)12/h5-6,8-11,13H,3-4,7H2,1-2H3/t9-,10+,11+,13-/m1/s1.
What are the key properties of (1R,2R,5R,6S)-3-diethoxyphosphoryltricyclo[4.2.1.02,5]nona-3,7-diene?
(1R,2R,5R,6S)-3-diethoxyphosphoryltricyclo[4.2.1.02,5]nona-3,7-diene has a molecular weight of 254.27 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6S)-3-diethoxyphosphoryltricyclo[4.2.1.02,5]nona-3,7-diene is sourced from PubChem (CID 53475283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).