4-[(2R,3S,4S,9S)-9-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-6-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-2-(diphosphanyloxy)-4,8,11,11-tetramethyl-5-oxo-3-bicyclo[5.3.1]undec-6-enyl]pent-4-enal

C20H55O5P25 — CID 90879482

IUPAC4-[(2R,3S,4S,9S)-9-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-6-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-2-(diphosphanyloxy)-4,8,11,11-tetramethyl-5-oxo-3-bicyclo[5.3.1]undec-6-enyl]pent-4-enal
SMILESC=C(CCC=O)[C@H]1[C@H](OPP)C2C[C@H](OP(P(P)P(P)P)P(P(P)P)P(P)P)C(C)C(=C(OP(P(P)P)P(PP)P(P)P)C(=O)[C@@H]1C)C2(C)C
InChIInChI=1S/C20H55O5P25/c1-10(7-6-8-21)15-12(3)17(22)19(25-41(43(28)29)49(40-27)45(32)33)16-11(2)14(9-13(20(16,4)5)18(15)23-39-26)24-42(48(38)44(30)31)50(46(34)35)47(36)37/h8,11-15,18,39-40H,1,6-7,9,26-38H2,2-5H3/t11?,12-,13?,14+,15-,18-,41?,42?,48?,49?/m1/s1
InChIKeyPUCJHHSUGJSCQZ-KLSDWKJTSA-N
MW1150.00 g/mol
LogP17.51
Rot. Bonds19

About 4-[(2R,3S,4S,9S)-9-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-6-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-2-(diphosphanyloxy)-4,8,11,11-tetramethyl-5-oxo-3-bicyclo[5.3.1]undec-6-enyl]pent-4-enal

4-[(2R,3S,4S,9S)-9-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-6-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-2-(diphosphanyloxy)-4,8,11,11-tetramethyl-5-oxo-3-bicyclo[5.3.1]undec-6-enyl]pent-4-enal (PubChem CID 90879482) has the molecular formula C20H55O5P25 and a molecular weight of 1150.00 g/mol. Its IUPAC name is 4-[(2R,3S,4S,9S)-9-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-6-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-2-(diphosphanyloxy)-4,8,11,11-tetramethyl-5-oxo-3-bicyclo[5.3.1]undec-6-enyl]pent-4-enal.

Molecular Properties

Compound Name4-[(2R,3S,4S,9S)-9-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-6-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-2-(diphosphanyloxy)-4,8,11,11-tetramethyl-5-oxo-3-bicyclo[5.3.1]undec-6-enyl]pent-4-enal
PubChem CID90879482
Molecular FormulaC20H55O5P25
Molecular Weight1150.00 g/mol
Exact Mass1149.75
IUPAC Name4-[(2R,3S,4S,9S)-9-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-6-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-2-(diphosphanyloxy)-4,8,11,11-tetramethyl-5-oxo-3-bicyclo[5.3.1]undec-6-enyl]pent-4-enal
SMILESC=C(CCC=O)[C@H]1[C@H](OPP)C2C[C@H](OP(P(P)P(P)P)P(P(P)P)P(P)P)C(C)C(=C(OP(P(P)P)P(PP)P(P)P)C(=O)[C@@H]1C)C2(C)C
InChIInChI=1S/C20H55O5P25/c1-10(7-6-8-21)15-12(3)17(22)19(25-41(43(28)29)49(40-27)45(32)33)16-11(2)14(9-13(20(16,4)5)18(15)23-39-26)24-42(48(38)44(30)31)50(46(34)35)47(36)37/h8,11-15,18,39-40H,1,6-7,9,26-38H2,2-5H3/t11?,12-,13?,14+,15-,18-,41?,42?,48?,49?/m1/s1
InChIKeyPUCJHHSUGJSCQZ-KLSDWKJTSA-N
XLogP17.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001150.00
LogP ≤ 517.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S,4S,9S)-9-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-6-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-2-(diphosphanyloxy)-4,8,11,11-tetramethyl-5-oxo-3-bicyclo[5.3.1]undec-6-enyl]pent-4-enal?
The IUPAC name of 4-[(2R,3S,4S,9S)-9-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-6-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-2-(diphosphanyloxy)-4,8,11,11-tetramethyl-5-oxo-3-bicyclo[5.3.1]undec-6-enyl]pent-4-enal (CID 90879482) is 4-[(2R,3S,4S,9S)-9-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-6-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-2-(diphosphanyloxy)-4,8,11,11-tetramethyl-5-oxo-3-bicyclo[5.3.1]undec-6-enyl]pent-4-enal.
What is the SMILES notation for 4-[(2R,3S,4S,9S)-9-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-6-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-2-(diphosphanyloxy)-4,8,11,11-tetramethyl-5-oxo-3-bicyclo[5.3.1]undec-6-enyl]pent-4-enal?
The canonical SMILES for 4-[(2R,3S,4S,9S)-9-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-6-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-2-(diphosphanyloxy)-4,8,11,11-tetramethyl-5-oxo-3-bicyclo[5.3.1]undec-6-enyl]pent-4-enal is C=C(CCC=O)[C@H]1[C@H](OPP)C2C[C@H](OP(P(P)P(P)P)P(P(P)P)P(P)P)C(C)C(=C(OP(P(P)P)P(PP)P(P)P)C(=O)[C@@H]1C)C2(C)C.
What is the InChIKey of 4-[(2R,3S,4S,9S)-9-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-6-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-2-(diphosphanyloxy)-4,8,11,11-tetramethyl-5-oxo-3-bicyclo[5.3.1]undec-6-enyl]pent-4-enal?
The InChIKey is PUCJHHSUGJSCQZ-KLSDWKJTSA-N. The full InChI is InChI=1S/C20H55O5P25/c1-10(7-6-8-21)15-12(3)17(22)19(25-41(43(28)29)49(40-27)45(32)33)16-11(2)14(9-13(20(16,4)5)18(15)23-39-26)24-42(48(38)44(30)31)50(46(34)35)47(36)37/h8,11-15,18,39-40H,1,6-7,9,26-38H2,2-5H3/t11?,12-,13?,14+,15-,18-,41?,42?,48?,49?/m1/s1.
What are the key properties of 4-[(2R,3S,4S,9S)-9-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-6-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-2-(diphosphanyloxy)-4,8,11,11-tetramethyl-5-oxo-3-bicyclo[5.3.1]undec-6-enyl]pent-4-enal?
4-[(2R,3S,4S,9S)-9-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-6-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-2-(diphosphanyloxy)-4,8,11,11-tetramethyl-5-oxo-3-bicyclo[5.3.1]undec-6-enyl]pent-4-enal has a molecular weight of 1150.00 g/mol, XLogP of 17.51, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S,4S,9S)-9-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-6-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-2-(diphosphanyloxy)-4,8,11,11-tetramethyl-5-oxo-3-bicyclo[5.3.1]undec-6-enyl]pent-4-enal is sourced from PubChem (CID 90879482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).