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

C16H37O4P9 — CID 59041931

IUPAC(3R,4R,5R)-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-1-[(5S)-5-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-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]1O
InChIInChI=1S/C16H37O4P9/c1-9-8-16(4,5)12(6-13(9)18)7-14(19)10(2)15(11(3)17)20-26(27(21)22)29(25)28(23)24/h8,10-13,15,17-18H,6-7,21-25H2,1-5H3/t10-,11+,12?,13-,15+,26?,29?/m0/s1
InChIKeyCNUIEIPXMPGKGG-XOYNIHJMSA-N
MW572.23 g/mol
LogP7.24
Rot. Bonds10

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

(3R,4R,5R)-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-1-[(5S)-5-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-3-methylhexan-2-one (PubChem CID 59041931) has the molecular formula C16H37O4P9 and a molecular weight of 572.23 g/mol. Its IUPAC name is (3R,4R,5R)-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-1-[(5S)-5-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-3-methylhexan-2-one.

Molecular Properties

Compound Name(3R,4R,5R)-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-1-[(5S)-5-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-3-methylhexan-2-one
PubChem CID59041931
Molecular FormulaC16H37O4P9
Molecular Weight572.23 g/mol
Exact Mass572.03
IUPAC Name(3R,4R,5R)-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-1-[(5S)-5-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-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]1O
InChIInChI=1S/C16H37O4P9/c1-9-8-16(4,5)12(6-13(9)18)7-14(19)10(2)15(11(3)17)20-26(27(21)22)29(25)28(23)24/h8,10-13,15,17-18H,6-7,21-25H2,1-5H3/t10-,11+,12?,13-,15+,26?,29?/m0/s1
InChIKeyCNUIEIPXMPGKGG-XOYNIHJMSA-N
XLogP7.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.23
LogP ≤ 57.24
H-Bond Donors ≤ 52
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)-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-1-[(5S)-5-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-3-methylhexan-2-one?
The IUPAC name of (3R,4R,5R)-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-1-[(5S)-5-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-3-methylhexan-2-one (CID 59041931) is (3R,4R,5R)-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-1-[(5S)-5-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-3-methylhexan-2-one.
What is the SMILES notation for (3R,4R,5R)-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-1-[(5S)-5-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-3-methylhexan-2-one?
The canonical SMILES for (3R,4R,5R)-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-1-[(5S)-5-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-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]1O.
What is the InChIKey of (3R,4R,5R)-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-1-[(5S)-5-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-3-methylhexan-2-one?
The InChIKey is CNUIEIPXMPGKGG-XOYNIHJMSA-N. The full InChI is InChI=1S/C16H37O4P9/c1-9-8-16(4,5)12(6-13(9)18)7-14(19)10(2)15(11(3)17)20-26(27(21)22)29(25)28(23)24/h8,10-13,15,17-18H,6-7,21-25H2,1-5H3/t10-,11+,12?,13-,15+,26?,29?/m0/s1.
What are the key properties of (3R,4R,5R)-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-1-[(5S)-5-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-3-methylhexan-2-one?
(3R,4R,5R)-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-1-[(5S)-5-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-3-methylhexan-2-one has a molecular weight of 572.23 g/mol, XLogP of 7.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-4-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-5-hydroxy-1-[(5S)-5-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-3-methylhexan-2-one is sourced from PubChem (CID 59041931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).