(1S,2S,3R,6S,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-1,2-dihydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-4-one

C21H55O6P23 — CID 59989754

About (1S,2S,3R,6S,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-1,2-dihydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-4-one

(1S,2S,3R,6S,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-1,2-dihydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-4-one (PubChem CID 59989754) has the molecular formula C21H55O6P23 and a molecular weight of 1116.07 g/mol. Its IUPAC name is (1S,2S,3R,6S,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-1,2-dihydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-4-one.

Molecular Properties

• Compound Name: (1S,2S,3R,6S,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-1,2-dihydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-4-one
• PubChem CID: 59989754
• Molecular Formula: C21H55O6P23
• Molecular Weight: 1116.07 g/mol
• Exact Mass: 1115.80
• IUPAC Name: (1S,2S,3R,6S,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-1,2-dihydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-4-one
• SMILES: C=CCC[C@@H]1OC(=O)[C@H]2[C@H](O)[C@]3(O)C[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/C21H55O6P23/c1-6-7-8-14-20(5)9-13(27-41(43(29)30)49(40-28)45(33)34)15-11(2)12(26-42(48(39)44(31)32)50(46(35)36)47(37)38)10-21(24,19(15,3)4)17(22)16(20)18(23)25-14/h6,12-14,16-17,22,24,40H,1,7-10,28-39H2,2-5H3/t12-,13+,14-,16+,17-,20+,21+,41?,42?,48?,49?/m0/s1
• InChIKey: BOAODFKYUPAKIO-PKXQZULCSA-N
• XLogP: 15.56
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1116.07
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6S,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-1,2-dihydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-4-one?

The IUPAC name of (1S,2S,3R,6S,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-1,2-dihydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-4-one (CID 59989754) is (1S,2S,3R,6S,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-1,2-dihydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-4-one.

What is the SMILES notation for (1S,2S,3R,6S,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-1,2-dihydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-4-one?

The canonical SMILES for (1S,2S,3R,6S,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-1,2-dihydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-4-one is C=CCC[C@@H]1OC(=O)[C@H]2[C@H](O)[C@]3(O)C[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 (1S,2S,3R,6S,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-1,2-dihydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-4-one?

The InChIKey is BOAODFKYUPAKIO-PKXQZULCSA-N. The full InChI is InChI=1S/C21H55O6P23/c1-6-7-8-14-20(5)9-13(27-41(43(29)30)49(40-28)45(33)34)15-11(2)12(26-42(48(39)44(31)32)50(46(35)36)47(37)38)10-21(24,19(15,3)4)17(22)16(20)18(23)25-14/h6,12-14,16-17,22,24,40H,1,7-10,28-39H2,2-5H3/t12-,13+,14-,16+,17-,20+,21+,41?,42?,48?,49?/m0/s1.

What are the key properties of (1S,2S,3R,6S,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-1,2-dihydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-4-one?

(1S,2S,3R,6S,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-1,2-dihydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-4-one has a molecular weight of 1116.07 g/mol, XLogP of 15.56, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,6S,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-1,2-dihydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-4-one is sourced from PubChem (CID 59989754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).