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

C22H38O5 — CID 70617219

IUPAC(2S,3R,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-3-prop-2-enyloxan-4-ol
SMILESC=CC[C@@H]1[C@H](O)C[C@H](OC)O[C@H]1C=CC(CCCCC)OC1CCCCO1
InChIInChI=1S/C22H38O5/c1-4-6-7-11-17(26-21-12-8-9-15-25-21)13-14-20-18(10-5-2)19(23)16-22(24-3)27-20/h5,13-14,17-23H,2,4,6-12,15-16H2,1,3H3/t17?,18-,19-,20+,21?,22-/m1/s1
InChIKeyCGEDIPUQSKAQEZ-FFXCYSNMSA-N
MW382.54 g/mol
LogP4.35
Rot. Bonds11

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

(2S,3R,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-3-prop-2-enyloxan-4-ol (PubChem CID 70617219) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is (2S,3R,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-3-prop-2-enyloxan-4-ol.

Molecular Properties

Compound Name(2S,3R,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-3-prop-2-enyloxan-4-ol
PubChem CID70617219
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name(2S,3R,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-3-prop-2-enyloxan-4-ol
SMILESC=CC[C@@H]1[C@H](O)C[C@H](OC)O[C@H]1C=CC(CCCCC)OC1CCCCO1
InChIInChI=1S/C22H38O5/c1-4-6-7-11-17(26-21-12-8-9-15-25-21)13-14-20-18(10-5-2)19(23)16-22(24-3)27-20/h5,13-14,17-23H,2,4,6-12,15-16H2,1,3H3/t17?,18-,19-,20+,21?,22-/m1/s1
InChIKeyCGEDIPUQSKAQEZ-FFXCYSNMSA-N
XLogP4.35
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S,3R,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-3-prop-2-enyloxan-4-ol?
The IUPAC name of (2S,3R,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-3-prop-2-enyloxan-4-ol (CID 70617219) is (2S,3R,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-3-prop-2-enyloxan-4-ol.
What is the SMILES notation for (2S,3R,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-3-prop-2-enyloxan-4-ol?
The canonical SMILES for (2S,3R,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-3-prop-2-enyloxan-4-ol is C=CC[C@@H]1[C@H](O)C[C@H](OC)O[C@H]1C=CC(CCCCC)OC1CCCCO1.
What is the InChIKey of (2S,3R,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-3-prop-2-enyloxan-4-ol?
The InChIKey is CGEDIPUQSKAQEZ-FFXCYSNMSA-N. The full InChI is InChI=1S/C22H38O5/c1-4-6-7-11-17(26-21-12-8-9-15-25-21)13-14-20-18(10-5-2)19(23)16-22(24-3)27-20/h5,13-14,17-23H,2,4,6-12,15-16H2,1,3H3/t17?,18-,19-,20+,21?,22-/m1/s1.
What are the key properties of (2S,3R,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-3-prop-2-enyloxan-4-ol?
(2S,3R,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-3-prop-2-enyloxan-4-ol has a molecular weight of 382.54 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-3-prop-2-enyloxan-4-ol is sourced from PubChem (CID 70617219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).