(1S,4R,6S,7R)-8-diethoxyphosphoryl-9-phenyltetracyclo[4.3.0.02,4.03,7]non-8-ene

C19H23O3P — CID 53475095

IUPAC(1S,4R,6S,7R)-8-diethoxyphosphoryl-9-phenyltetracyclo[4.3.0.02,4.03,7]non-8-ene
SMILESCCOP(=O)(OCC)C1=C(c2ccccc2)[C@@H]2C3C4C[C@@H]2[C@@H]1C43
InChIInChI=1S/C19H23O3P/c1-3-21-23(20,22-4-2)19-14(11-8-6-5-7-9-11)15-13-10-12-16(15)17(12)18(13)19/h5-9,12-13,15-18H,3-4,10H2,1-2H3/t12?,13-,15+,16?,17?,18+/m0/s1
InChIKeyXXNLSOKIDIJVMS-ZEROOWPZSA-N
MW330.36 g/mol
LogP4.81
Rot. Bonds6

About (1S,4R,6S,7R)-8-diethoxyphosphoryl-9-phenyltetracyclo[4.3.0.02,4.03,7]non-8-ene

(1S,4R,6S,7R)-8-diethoxyphosphoryl-9-phenyltetracyclo[4.3.0.02,4.03,7]non-8-ene (PubChem CID 53475095) has the molecular formula C19H23O3P and a molecular weight of 330.36 g/mol. Its IUPAC name is (1S,4R,6S,7R)-8-diethoxyphosphoryl-9-phenyltetracyclo[4.3.0.02,4.03,7]non-8-ene.

Molecular Properties

Compound Name(1S,4R,6S,7R)-8-diethoxyphosphoryl-9-phenyltetracyclo[4.3.0.02,4.03,7]non-8-ene
PubChem CID53475095
Molecular FormulaC19H23O3P
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name(1S,4R,6S,7R)-8-diethoxyphosphoryl-9-phenyltetracyclo[4.3.0.02,4.03,7]non-8-ene
SMILESCCOP(=O)(OCC)C1=C(c2ccccc2)[C@@H]2C3C4C[C@@H]2[C@@H]1C43
InChIInChI=1S/C19H23O3P/c1-3-21-23(20,22-4-2)19-14(11-8-6-5-7-9-11)15-13-10-12-16(15)17(12)18(13)19/h5-9,12-13,15-18H,3-4,10H2,1-2H3/t12?,13-,15+,16?,17?,18+/m0/s1
InChIKeyXXNLSOKIDIJVMS-ZEROOWPZSA-N
XLogP4.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 54.81
H-Bond Donors ≤ 50
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 (1S,4R,6S,7R)-8-diethoxyphosphoryl-9-phenyltetracyclo[4.3.0.02,4.03,7]non-8-ene?
The IUPAC name of (1S,4R,6S,7R)-8-diethoxyphosphoryl-9-phenyltetracyclo[4.3.0.02,4.03,7]non-8-ene (CID 53475095) is (1S,4R,6S,7R)-8-diethoxyphosphoryl-9-phenyltetracyclo[4.3.0.02,4.03,7]non-8-ene.
What is the SMILES notation for (1S,4R,6S,7R)-8-diethoxyphosphoryl-9-phenyltetracyclo[4.3.0.02,4.03,7]non-8-ene?
The canonical SMILES for (1S,4R,6S,7R)-8-diethoxyphosphoryl-9-phenyltetracyclo[4.3.0.02,4.03,7]non-8-ene is CCOP(=O)(OCC)C1=C(c2ccccc2)[C@@H]2C3C4C[C@@H]2[C@@H]1C43.
What is the InChIKey of (1S,4R,6S,7R)-8-diethoxyphosphoryl-9-phenyltetracyclo[4.3.0.02,4.03,7]non-8-ene?
The InChIKey is XXNLSOKIDIJVMS-ZEROOWPZSA-N. The full InChI is InChI=1S/C19H23O3P/c1-3-21-23(20,22-4-2)19-14(11-8-6-5-7-9-11)15-13-10-12-16(15)17(12)18(13)19/h5-9,12-13,15-18H,3-4,10H2,1-2H3/t12?,13-,15+,16?,17?,18+/m0/s1.
What are the key properties of (1S,4R,6S,7R)-8-diethoxyphosphoryl-9-phenyltetracyclo[4.3.0.02,4.03,7]non-8-ene?
(1S,4R,6S,7R)-8-diethoxyphosphoryl-9-phenyltetracyclo[4.3.0.02,4.03,7]non-8-ene has a molecular weight of 330.36 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7R)-8-diethoxyphosphoryl-9-phenyltetracyclo[4.3.0.02,4.03,7]non-8-ene is sourced from PubChem (CID 53475095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).