(2R,3R,4R,6R)-3-(3-hydroxypropyl)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]oxan-4-ol

C22H40O6 — CID 70624123

IUPAC(2R,3R,4R,6R)-3-(3-hydroxypropyl)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]oxan-4-ol
SMILESCCCCCC(C=C[C@H]1O[C@@H](OC)C[C@@H](O)[C@H]1CCCO)OC1CCCCO1
InChIInChI=1S/C22H40O6/c1-3-4-5-9-17(27-21-11-6-7-15-26-21)12-13-20-18(10-8-14-23)19(24)16-22(25-2)28-20/h12-13,17-24H,3-11,14-16H2,1-2H3/t17?,18-,19-,20-,21?,22-/m1/s1
InChIKeyHJTIODMJPVOARW-QDHDCOPKSA-N
MW400.56 g/mol
LogP3.55
Rot. Bonds12

About (2R,3R,4R,6R)-3-(3-hydroxypropyl)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]oxan-4-ol

(2R,3R,4R,6R)-3-(3-hydroxypropyl)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]oxan-4-ol (PubChem CID 70624123) has the molecular formula C22H40O6 and a molecular weight of 400.56 g/mol. Its IUPAC name is (2R,3R,4R,6R)-3-(3-hydroxypropyl)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]oxan-4-ol.

Molecular Properties

Compound Name(2R,3R,4R,6R)-3-(3-hydroxypropyl)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]oxan-4-ol
PubChem CID70624123
Molecular FormulaC22H40O6
Molecular Weight400.56 g/mol
Exact Mass400.28
IUPAC Name(2R,3R,4R,6R)-3-(3-hydroxypropyl)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]oxan-4-ol
SMILESCCCCCC(C=C[C@H]1O[C@@H](OC)C[C@@H](O)[C@H]1CCCO)OC1CCCCO1
InChIInChI=1S/C22H40O6/c1-3-4-5-9-17(27-21-11-6-7-15-26-21)12-13-20-18(10-8-14-23)19(24)16-22(25-2)28-20/h12-13,17-24H,3-11,14-16H2,1-2H3/t17?,18-,19-,20-,21?,22-/m1/s1
InChIKeyHJTIODMJPVOARW-QDHDCOPKSA-N
XLogP3.55
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,6R)-3-(3-hydroxypropyl)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]oxan-4-ol?
The IUPAC name of (2R,3R,4R,6R)-3-(3-hydroxypropyl)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]oxan-4-ol (CID 70624123) is (2R,3R,4R,6R)-3-(3-hydroxypropyl)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]oxan-4-ol.
What is the SMILES notation for (2R,3R,4R,6R)-3-(3-hydroxypropyl)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]oxan-4-ol?
The canonical SMILES for (2R,3R,4R,6R)-3-(3-hydroxypropyl)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]oxan-4-ol is CCCCCC(C=C[C@H]1O[C@@H](OC)C[C@@H](O)[C@H]1CCCO)OC1CCCCO1.
What is the InChIKey of (2R,3R,4R,6R)-3-(3-hydroxypropyl)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]oxan-4-ol?
The InChIKey is HJTIODMJPVOARW-QDHDCOPKSA-N. The full InChI is InChI=1S/C22H40O6/c1-3-4-5-9-17(27-21-11-6-7-15-26-21)12-13-20-18(10-8-14-23)19(24)16-22(25-2)28-20/h12-13,17-24H,3-11,14-16H2,1-2H3/t17?,18-,19-,20-,21?,22-/m1/s1.
What are the key properties of (2R,3R,4R,6R)-3-(3-hydroxypropyl)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]oxan-4-ol?
(2R,3R,4R,6R)-3-(3-hydroxypropyl)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]oxan-4-ol has a molecular weight of 400.56 g/mol, XLogP of 3.55, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,6R)-3-(3-hydroxypropyl)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]oxan-4-ol is sourced from PubChem (CID 70624123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).