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

C21H53O6P23 — CID 59904705

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

(3S,6S,7R,9R,12S)-12-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-3-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione (PubChem CID 59904705) has the molecular formula C21H53O6P23 and a molecular weight of 1114.05 g/mol. Its IUPAC name is (3S,6S,7R,9R,12S)-12-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-3-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione.

Molecular Properties

• Compound Name: (3S,6S,7R,9R,12S)-12-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-3-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
• PubChem CID: 59904705
• Molecular Formula: C21H53O6P23
• Molecular Weight: 1114.05 g/mol
• Exact Mass: 1113.78
• IUPAC Name: (3S,6S,7R,9R,12S)-12-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-3-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
• SMILES: C=CCC[C@@H]1OC(=O)[C@@]2(O)C(=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/C21H53O6P23/c1-6-7-8-15-20(5)10-14(27-42(43(30)31)48(40-28)44(32)33)16-11(2)13(26-41(29)49(45(34)35)50(46(36)37)47(38)39)9-12(19(16,3)4)17(22)21(20,24)18(23)25-15/h6,12-15,24,40H,1,7-10,28-39H2,2-5H3/t12?,13-,14+,15-,20+,21-,41?,42?,48?,49?/m0/s1
• InChIKey: RPKCDQQARMJSRQ-XEAZJIPHSA-N
• XLogP: 15.76
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1114.05
LogP ≤ 5	15.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (3S,6S,7R,9R,12S)-12-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-3-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione (CID 59904705) is (3S,6S,7R,9R,12S)-12-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-3-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione.

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

The canonical SMILES for (3S,6S,7R,9R,12S)-12-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-3-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione is C=CCC[C@@H]1OC(=O)[C@@]2(O)C(=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 (3S,6S,7R,9R,12S)-12-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-3-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione?

The InChIKey is RPKCDQQARMJSRQ-XEAZJIPHSA-N. The full InChI is InChI=1S/C21H53O6P23/c1-6-7-8-15-20(5)10-14(27-42(43(30)31)48(40-28)44(32)33)16-11(2)13(26-41(29)49(45(34)35)50(46(36)37)47(38)39)9-12(19(16,3)4)17(22)21(20,24)18(23)25-15/h6,12-15,24,40H,1,7-10,28-39H2,2-5H3/t12?,13-,14+,15-,20+,21-,41?,42?,48?,49?/m0/s1.

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

(3S,6S,7R,9R,12S)-12-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-3-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione has a molecular weight of 1114.05 g/mol, XLogP of 15.76, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,9R,12S)-12-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-3-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione is sourced from PubChem (CID 59904705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).