(2R,5R)-2-[(1R)-6-iodo-1-(methoxymethoxy)hexyl]-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolane

C31H59IO6 — CID 10628082

IUPAC(2R,5R)-2-[(1R)-6-iodo-1-(methoxymethoxy)hexyl]-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolane
SMILESCCCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCI)OCOC)O2)O1
InChIInChI=1S/C31H59IO6/c1-4-5-6-7-8-9-10-11-12-14-17-26(35-24-33-2)28-19-21-30(37-28)31-22-20-29(38-31)27(36-25-34-3)18-15-13-16-23-32/h26-31H,4-25H2,1-3H3/t26-,27+,28+,29+,30+,31+/m0/s1
InChIKeyBCBAZNGUYXJKQZ-GUBSCVCPSA-N
MW654.71 g/mol
LogP8.37
Rot. Bonds25

About (2R,5R)-2-[(1R)-6-iodo-1-(methoxymethoxy)hexyl]-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolane

(2R,5R)-2-[(1R)-6-iodo-1-(methoxymethoxy)hexyl]-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolane (PubChem CID 10628082) has the molecular formula C31H59IO6 and a molecular weight of 654.71 g/mol. Its IUPAC name is (2R,5R)-2-[(1R)-6-iodo-1-(methoxymethoxy)hexyl]-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolane.

Molecular Properties

Compound Name(2R,5R)-2-[(1R)-6-iodo-1-(methoxymethoxy)hexyl]-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolane
PubChem CID10628082
Molecular FormulaC31H59IO6
Molecular Weight654.71 g/mol
Exact Mass654.34
IUPAC Name(2R,5R)-2-[(1R)-6-iodo-1-(methoxymethoxy)hexyl]-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolane
SMILESCCCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCI)OCOC)O2)O1
InChIInChI=1S/C31H59IO6/c1-4-5-6-7-8-9-10-11-12-14-17-26(35-24-33-2)28-19-21-30(37-28)31-22-20-29(38-31)27(36-25-34-3)18-15-13-16-23-32/h26-31H,4-25H2,1-3H3/t26-,27+,28+,29+,30+,31+/m0/s1
InChIKeyBCBAZNGUYXJKQZ-GUBSCVCPSA-N
XLogP8.37
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.71
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[(1R)-6-iodo-1-(methoxymethoxy)hexyl]-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolane?
The IUPAC name of (2R,5R)-2-[(1R)-6-iodo-1-(methoxymethoxy)hexyl]-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolane (CID 10628082) is (2R,5R)-2-[(1R)-6-iodo-1-(methoxymethoxy)hexyl]-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolane.
What is the SMILES notation for (2R,5R)-2-[(1R)-6-iodo-1-(methoxymethoxy)hexyl]-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolane?
The canonical SMILES for (2R,5R)-2-[(1R)-6-iodo-1-(methoxymethoxy)hexyl]-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolane is CCCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCI)OCOC)O2)O1.
What is the InChIKey of (2R,5R)-2-[(1R)-6-iodo-1-(methoxymethoxy)hexyl]-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolane?
The InChIKey is BCBAZNGUYXJKQZ-GUBSCVCPSA-N. The full InChI is InChI=1S/C31H59IO6/c1-4-5-6-7-8-9-10-11-12-14-17-26(35-24-33-2)28-19-21-30(37-28)31-22-20-29(38-31)27(36-25-34-3)18-15-13-16-23-32/h26-31H,4-25H2,1-3H3/t26-,27+,28+,29+,30+,31+/m0/s1.
What are the key properties of (2R,5R)-2-[(1R)-6-iodo-1-(methoxymethoxy)hexyl]-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolane?
(2R,5R)-2-[(1R)-6-iodo-1-(methoxymethoxy)hexyl]-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolane has a molecular weight of 654.71 g/mol, XLogP of 8.37, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[(1R)-6-iodo-1-(methoxymethoxy)hexyl]-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolane is sourced from PubChem (CID 10628082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).