6-[[(1R)-2-ditert-butylphosphorylcyclopentyl]methyl-[[(1S)-2-ditert-butylphosphorylcyclopentyl]methyl]amino]hexan-1-ol

C34H69NO3P2 — CID 146399476

IUPAC6-[[(1R)-2-ditert-butylphosphorylcyclopentyl]methyl-[[(1S)-2-ditert-butylphosphorylcyclopentyl]methyl]amino]hexan-1-ol
SMILESCC(C)(C)P(=O)(C1CCC[C@@H]1CN(CCCCCCO)C[C@@H]1CCCC1P(=O)(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C34H69NO3P2/c1-31(2,3)39(37,32(4,5)6)29-21-17-19-27(29)25-35(23-15-13-14-16-24-36)26-28-20-18-22-30(28)40(38,33(7,8)9)34(10,11)12/h27-30,36H,13-26H2,1-12H3/t27-,28+,29?,30?
InChIKeyMENIFLXILVAQSW-WNUBJLNHSA-N
MW601.88 g/mol
LogP10.10
Rot. Bonds12

About 6-[[(1R)-2-ditert-butylphosphorylcyclopentyl]methyl-[[(1S)-2-ditert-butylphosphorylcyclopentyl]methyl]amino]hexan-1-ol

6-[[(1R)-2-ditert-butylphosphorylcyclopentyl]methyl-[[(1S)-2-ditert-butylphosphorylcyclopentyl]methyl]amino]hexan-1-ol (PubChem CID 146399476) has the molecular formula C34H69NO3P2 and a molecular weight of 601.88 g/mol. Its IUPAC name is 6-[[(1R)-2-ditert-butylphosphorylcyclopentyl]methyl-[[(1S)-2-ditert-butylphosphorylcyclopentyl]methyl]amino]hexan-1-ol.

Molecular Properties

Compound Name6-[[(1R)-2-ditert-butylphosphorylcyclopentyl]methyl-[[(1S)-2-ditert-butylphosphorylcyclopentyl]methyl]amino]hexan-1-ol
PubChem CID146399476
Molecular FormulaC34H69NO3P2
Molecular Weight601.88 g/mol
Exact Mass601.48
IUPAC Name6-[[(1R)-2-ditert-butylphosphorylcyclopentyl]methyl-[[(1S)-2-ditert-butylphosphorylcyclopentyl]methyl]amino]hexan-1-ol
SMILESCC(C)(C)P(=O)(C1CCC[C@@H]1CN(CCCCCCO)C[C@@H]1CCCC1P(=O)(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C34H69NO3P2/c1-31(2,3)39(37,32(4,5)6)29-21-17-19-27(29)25-35(23-15-13-14-16-24-36)26-28-20-18-22-30(28)40(38,33(7,8)9)34(10,11)12/h27-30,36H,13-26H2,1-12H3/t27-,28+,29?,30?
InChIKeyMENIFLXILVAQSW-WNUBJLNHSA-N
XLogP10.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.88
LogP ≤ 510.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-2-ditert-butylphosphorylcyclopentyl]methyl-[[(1S)-2-ditert-butylphosphorylcyclopentyl]methyl]amino]hexan-1-ol?
The IUPAC name of 6-[[(1R)-2-ditert-butylphosphorylcyclopentyl]methyl-[[(1S)-2-ditert-butylphosphorylcyclopentyl]methyl]amino]hexan-1-ol (CID 146399476) is 6-[[(1R)-2-ditert-butylphosphorylcyclopentyl]methyl-[[(1S)-2-ditert-butylphosphorylcyclopentyl]methyl]amino]hexan-1-ol.
What is the SMILES notation for 6-[[(1R)-2-ditert-butylphosphorylcyclopentyl]methyl-[[(1S)-2-ditert-butylphosphorylcyclopentyl]methyl]amino]hexan-1-ol?
The canonical SMILES for 6-[[(1R)-2-ditert-butylphosphorylcyclopentyl]methyl-[[(1S)-2-ditert-butylphosphorylcyclopentyl]methyl]amino]hexan-1-ol is CC(C)(C)P(=O)(C1CCC[C@@H]1CN(CCCCCCO)C[C@@H]1CCCC1P(=O)(C(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 6-[[(1R)-2-ditert-butylphosphorylcyclopentyl]methyl-[[(1S)-2-ditert-butylphosphorylcyclopentyl]methyl]amino]hexan-1-ol?
The InChIKey is MENIFLXILVAQSW-WNUBJLNHSA-N. The full InChI is InChI=1S/C34H69NO3P2/c1-31(2,3)39(37,32(4,5)6)29-21-17-19-27(29)25-35(23-15-13-14-16-24-36)26-28-20-18-22-30(28)40(38,33(7,8)9)34(10,11)12/h27-30,36H,13-26H2,1-12H3/t27-,28+,29?,30?.
What are the key properties of 6-[[(1R)-2-ditert-butylphosphorylcyclopentyl]methyl-[[(1S)-2-ditert-butylphosphorylcyclopentyl]methyl]amino]hexan-1-ol?
6-[[(1R)-2-ditert-butylphosphorylcyclopentyl]methyl-[[(1S)-2-ditert-butylphosphorylcyclopentyl]methyl]amino]hexan-1-ol has a molecular weight of 601.88 g/mol, XLogP of 10.10, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-2-ditert-butylphosphorylcyclopentyl]methyl-[[(1S)-2-ditert-butylphosphorylcyclopentyl]methyl]amino]hexan-1-ol is sourced from PubChem (CID 146399476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).