(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-amine

C41H43NO5 — CID 11505517

IUPAC(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-amine
SMILESNC1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H43NO5/c42-36-37(43-26-31-16-6-1-7-17-31)39(45-28-33-20-10-3-11-21-33)41(47-30-35-24-14-5-15-25-35)40(46-29-34-22-12-4-13-23-34)38(36)44-27-32-18-8-2-9-19-32/h1-25,36-41H,26-30,42H2/t36?,37-,38+,39+,40-,41?
InChIKeyPHISBMUICPOTCC-QWVFVTBUSA-N
MW629.80 g/mol
LogP7.25
Rot. Bonds15

About (2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-amine

(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-amine (PubChem CID 11505517) has the molecular formula C41H43NO5 and a molecular weight of 629.80 g/mol. Its IUPAC name is (2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-amine.

Molecular Properties

Compound Name(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-amine
PubChem CID11505517
Molecular FormulaC41H43NO5
Molecular Weight629.80 g/mol
Exact Mass629.31
IUPAC Name(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-amine
SMILESNC1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H43NO5/c42-36-37(43-26-31-16-6-1-7-17-31)39(45-28-33-20-10-3-11-21-33)41(47-30-35-24-14-5-15-25-35)40(46-29-34-22-12-4-13-23-34)38(36)44-27-32-18-8-2-9-19-32/h1-25,36-41H,26-30,42H2/t36?,37-,38+,39+,40-,41?
InChIKeyPHISBMUICPOTCC-QWVFVTBUSA-N
XLogP7.25
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-amine?
The IUPAC name of (2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-amine (CID 11505517) is (2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-amine.
What is the SMILES notation for (2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-amine?
The canonical SMILES for (2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-amine is NC1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-amine?
The InChIKey is PHISBMUICPOTCC-QWVFVTBUSA-N. The full InChI is InChI=1S/C41H43NO5/c42-36-37(43-26-31-16-6-1-7-17-31)39(45-28-33-20-10-3-11-21-33)41(47-30-35-24-14-5-15-25-35)40(46-29-34-22-12-4-13-23-34)38(36)44-27-32-18-8-2-9-19-32/h1-25,36-41H,26-30,42H2/t36?,37-,38+,39+,40-,41?.
What are the key properties of (2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-amine?
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-amine has a molecular weight of 629.80 g/mol, XLogP of 7.25, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-amine is sourced from PubChem (CID 11505517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).