(7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione

C21H53O5P23 — CID 59904730

About (7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione

(7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione (PubChem CID 59904730) has the molecular formula C21H53O5P23 and a molecular weight of 1098.05 g/mol. Its IUPAC name is (7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione.

Molecular Properties

• Compound Name: (7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
• PubChem CID: 59904730
• Molecular Formula: C21H53O5P23
• Molecular Weight: 1098.05 g/mol
• Exact Mass: 1097.79
• IUPAC Name: (7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
• SMILES: C=CCCC1OC(=O)C2C(=O)C3C[C@H](OP(P(P)P(P)P)P(P(P)P)P(P)P)C(C)=C([C@H](OP(P(P)P)P(PP)P(P)P)C[C@]12C)C3(C)C
• InChI: InChI=1S/C21H53O5P23/c1-6-7-8-15-21(5)10-14(26-40(42(28)29)48(39-27)44(32)33)16-11(2)13(9-12(20(16,3)4)18(22)17(21)19(23)24-15)25-41(47(38)43(30)31)49(45(34)35)46(36)37/h6,12-15,17,39H,1,7-10,27-38H2,2-5H3/t12?,13-,14+,15?,17?,21+,40?,41?,47?,48?/m0/s1
• InChIKey: GGFFKISMTXRPRW-VQYJFDFMSA-N
• XLogP: 16.65
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.05
LogP ≤ 5	16.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione?

The IUPAC name of (7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione (CID 59904730) is (7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione.

What is the SMILES notation for (7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione?

The canonical SMILES for (7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione is C=CCCC1OC(=O)C2C(=O)C3C[C@H](OP(P(P)P(P)P)P(P(P)P)P(P)P)C(C)=C([C@H](OP(P(P)P)P(PP)P(P)P)C[C@]12C)C3(C)C.

What is the InChIKey of (7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione?

The InChIKey is GGFFKISMTXRPRW-VQYJFDFMSA-N. The full InChI is InChI=1S/C21H53O5P23/c1-6-7-8-15-21(5)10-14(26-40(42(28)29)48(39-27)44(32)33)16-11(2)13(9-12(20(16,3)4)18(22)17(21)19(23)24-15)25-41(47(38)43(30)31)49(45(34)35)46(36)37/h6,12-15,17,39H,1,7-10,27-38H2,2-5H3/t12?,13-,14+,15?,17?,21+,40?,41?,47?,48?/m0/s1.

What are the key properties of (7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione?

(7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione has a molecular weight of 1098.05 g/mol, XLogP of 16.65, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione is sourced from PubChem (CID 59904730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).