(3R,4R,5R)-1-[(5S)-5-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-3-methylhexan-2-one

C16H50O4P22 — CID 59041951

IUPAC(3R,4R,5R)-1-[(5S)-5-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-3-methylhexan-2-one
SMILESCC1=CC(C)(C)C(CC(=O)[C@H](C)[C@@H](OP(P(P)P)P(P)P(P)P)[C@@H](C)O)C[C@@H]1OP(P(P)P(P)P)P(P(P)P)P(P)P
InChIInChI=1S/C16H50O4P22/c1-9-8-16(4,5)12(7-14(9)19-34(41(32)37(25)26)42(38(27)28)39(29)30)6-13(18)10(2)15(11(3)17)20-33(35(21)22)40(31)36(23)24/h8,10-12,14-15,17H,6-7,21-32H2,1-5H3/t10-,11+,12?,14-,15+,33?,34?,40?,41?/m0/s1
InChIKeyFSTRPBDRKONZTG-IYBUIHEVSA-N
MW988.00 g/mol
LogP15.18
Rot. Bonds17

About (3R,4R,5R)-1-[(5S)-5-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-3-methylhexan-2-one

(3R,4R,5R)-1-[(5S)-5-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-3-methylhexan-2-one (PubChem CID 59041951) has the molecular formula C16H50O4P22 and a molecular weight of 988.00 g/mol. Its IUPAC name is (3R,4R,5R)-1-[(5S)-5-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-3-methylhexan-2-one.

Molecular Properties

Compound Name(3R,4R,5R)-1-[(5S)-5-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-3-methylhexan-2-one
PubChem CID59041951
Molecular FormulaC16H50O4P22
Molecular Weight988.00 g/mol
Exact Mass987.79
IUPAC Name(3R,4R,5R)-1-[(5S)-5-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-3-methylhexan-2-one
SMILESCC1=CC(C)(C)C(CC(=O)[C@H](C)[C@@H](OP(P(P)P)P(P)P(P)P)[C@@H](C)O)C[C@@H]1OP(P(P)P(P)P)P(P(P)P)P(P)P
InChIInChI=1S/C16H50O4P22/c1-9-8-16(4,5)12(7-14(9)19-34(41(32)37(25)26)42(38(27)28)39(29)30)6-13(18)10(2)15(11(3)17)20-33(35(21)22)40(31)36(23)24/h8,10-12,14-15,17H,6-7,21-32H2,1-5H3/t10-,11+,12?,14-,15+,33?,34?,40?,41?/m0/s1
InChIKeyFSTRPBDRKONZTG-IYBUIHEVSA-N
XLogP15.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.00
LogP ≤ 515.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (3R,4R,5R)-1-[(5S)-5-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-3-methylhexan-2-one?
The IUPAC name of (3R,4R,5R)-1-[(5S)-5-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-3-methylhexan-2-one (CID 59041951) is (3R,4R,5R)-1-[(5S)-5-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-3-methylhexan-2-one.
What is the SMILES notation for (3R,4R,5R)-1-[(5S)-5-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-3-methylhexan-2-one?
The canonical SMILES for (3R,4R,5R)-1-[(5S)-5-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-3-methylhexan-2-one is CC1=CC(C)(C)C(CC(=O)[C@H](C)[C@@H](OP(P(P)P)P(P)P(P)P)[C@@H](C)O)C[C@@H]1OP(P(P)P(P)P)P(P(P)P)P(P)P.
What is the InChIKey of (3R,4R,5R)-1-[(5S)-5-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-3-methylhexan-2-one?
The InChIKey is FSTRPBDRKONZTG-IYBUIHEVSA-N. The full InChI is InChI=1S/C16H50O4P22/c1-9-8-16(4,5)12(7-14(9)19-34(41(32)37(25)26)42(38(27)28)39(29)30)6-13(18)10(2)15(11(3)17)20-33(35(21)22)40(31)36(23)24/h8,10-12,14-15,17H,6-7,21-32H2,1-5H3/t10-,11+,12?,14-,15+,33?,34?,40?,41?/m0/s1.
What are the key properties of (3R,4R,5R)-1-[(5S)-5-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-3-methylhexan-2-one?
(3R,4R,5R)-1-[(5S)-5-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-3-methylhexan-2-one has a molecular weight of 988.00 g/mol, XLogP of 15.18, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-1-[(5S)-5-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-3-methylhexan-2-one is sourced from PubChem (CID 59041951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).