(2R,3R,4S,5R,6S)-6-methoxy-2-[(methoxyamino)methyl]-4,5-di(tetradecoxy)oxan-3-ol

C36H73NO6 — CID 44563831

IUPAC(2R,3R,4S,5R,6S)-6-methoxy-2-[(methoxyamino)methyl]-4,5-di(tetradecoxy)oxan-3-ol
SMILESCCCCCCCCCCCCCCO[C@H]1[C@@H](OC)O[C@H](CNOC)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCC
InChIInChI=1S/C36H73NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-41-34-33(38)32(31-37-40-4)43-36(39-3)35(34)42-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h32-38H,5-31H2,1-4H3/t32-,33-,34+,35-,36+/m1/s1
InChIKeyRRHVTAHGFBVUHM-GJXDWMKPSA-N
MW615.98 g/mol
LogP9.04
Rot. Bonds32

About (2R,3R,4S,5R,6S)-6-methoxy-2-[(methoxyamino)methyl]-4,5-di(tetradecoxy)oxan-3-ol

(2R,3R,4S,5R,6S)-6-methoxy-2-[(methoxyamino)methyl]-4,5-di(tetradecoxy)oxan-3-ol (PubChem CID 44563831) has the molecular formula C36H73NO6 and a molecular weight of 615.98 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-6-methoxy-2-[(methoxyamino)methyl]-4,5-di(tetradecoxy)oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-6-methoxy-2-[(methoxyamino)methyl]-4,5-di(tetradecoxy)oxan-3-ol
PubChem CID44563831
Molecular FormulaC36H73NO6
Molecular Weight615.98 g/mol
Exact Mass615.54
IUPAC Name(2R,3R,4S,5R,6S)-6-methoxy-2-[(methoxyamino)methyl]-4,5-di(tetradecoxy)oxan-3-ol
SMILESCCCCCCCCCCCCCCO[C@H]1[C@@H](OC)O[C@H](CNOC)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCC
InChIInChI=1S/C36H73NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-41-34-33(38)32(31-37-40-4)43-36(39-3)35(34)42-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h32-38H,5-31H2,1-4H3/t32-,33-,34+,35-,36+/m1/s1
InChIKeyRRHVTAHGFBVUHM-GJXDWMKPSA-N
XLogP9.04
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.98
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-6-methoxy-2-[(methoxyamino)methyl]-4,5-di(tetradecoxy)oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6S)-6-methoxy-2-[(methoxyamino)methyl]-4,5-di(tetradecoxy)oxan-3-ol (CID 44563831) is (2R,3R,4S,5R,6S)-6-methoxy-2-[(methoxyamino)methyl]-4,5-di(tetradecoxy)oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-6-methoxy-2-[(methoxyamino)methyl]-4,5-di(tetradecoxy)oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6S)-6-methoxy-2-[(methoxyamino)methyl]-4,5-di(tetradecoxy)oxan-3-ol is CCCCCCCCCCCCCCO[C@H]1[C@@H](OC)O[C@H](CNOC)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCC.
What is the InChIKey of (2R,3R,4S,5R,6S)-6-methoxy-2-[(methoxyamino)methyl]-4,5-di(tetradecoxy)oxan-3-ol?
The InChIKey is RRHVTAHGFBVUHM-GJXDWMKPSA-N. The full InChI is InChI=1S/C36H73NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-41-34-33(38)32(31-37-40-4)43-36(39-3)35(34)42-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h32-38H,5-31H2,1-4H3/t32-,33-,34+,35-,36+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-6-methoxy-2-[(methoxyamino)methyl]-4,5-di(tetradecoxy)oxan-3-ol?
(2R,3R,4S,5R,6S)-6-methoxy-2-[(methoxyamino)methyl]-4,5-di(tetradecoxy)oxan-3-ol has a molecular weight of 615.98 g/mol, XLogP of 9.04, 32 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-6-methoxy-2-[(methoxyamino)methyl]-4,5-di(tetradecoxy)oxan-3-ol is sourced from PubChem (CID 44563831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).