(3S)-1-[(1S,4R,5S)-5-(7-hydroxyheptyl)-2-oxabicyclo[2.2.1]heptan-6-yl]octan-3-ol

C21H40O3 — CID 59072928

IUPAC(3S)-1-[(1S,4R,5S)-5-(7-hydroxyheptyl)-2-oxabicyclo[2.2.1]heptan-6-yl]octan-3-ol
SMILESCCCCC[C@H](O)CCC1[C@@H]2C[C@@H](CO2)[C@@H]1CCCCCCCO
InChIInChI=1S/C21H40O3/c1-2-3-7-10-18(23)12-13-20-19(17-15-21(20)24-16-17)11-8-5-4-6-9-14-22/h17-23H,2-16H2,1H3/t17-,18-,19-,20?,21-/m0/s1
InChIKeyMVOOFALRYQENCU-HXNKGSEKSA-N
MW340.55 g/mol
LogP4.69
Rot. Bonds14

About (3S)-1-[(1S,4R,5S)-5-(7-hydroxyheptyl)-2-oxabicyclo[2.2.1]heptan-6-yl]octan-3-ol

(3S)-1-[(1S,4R,5S)-5-(7-hydroxyheptyl)-2-oxabicyclo[2.2.1]heptan-6-yl]octan-3-ol (PubChem CID 59072928) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is (3S)-1-[(1S,4R,5S)-5-(7-hydroxyheptyl)-2-oxabicyclo[2.2.1]heptan-6-yl]octan-3-ol.

Molecular Properties

Compound Name(3S)-1-[(1S,4R,5S)-5-(7-hydroxyheptyl)-2-oxabicyclo[2.2.1]heptan-6-yl]octan-3-ol
PubChem CID59072928
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name(3S)-1-[(1S,4R,5S)-5-(7-hydroxyheptyl)-2-oxabicyclo[2.2.1]heptan-6-yl]octan-3-ol
SMILESCCCCC[C@H](O)CCC1[C@@H]2C[C@@H](CO2)[C@@H]1CCCCCCCO
InChIInChI=1S/C21H40O3/c1-2-3-7-10-18(23)12-13-20-19(17-15-21(20)24-16-17)11-8-5-4-6-9-14-22/h17-23H,2-16H2,1H3/t17-,18-,19-,20?,21-/m0/s1
InChIKeyMVOOFALRYQENCU-HXNKGSEKSA-N
XLogP4.69
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.55
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,4R,5S)-5-(7-hydroxyheptyl)-2-oxabicyclo[2.2.1]heptan-6-yl]octan-3-ol?
The IUPAC name of (3S)-1-[(1S,4R,5S)-5-(7-hydroxyheptyl)-2-oxabicyclo[2.2.1]heptan-6-yl]octan-3-ol (CID 59072928) is (3S)-1-[(1S,4R,5S)-5-(7-hydroxyheptyl)-2-oxabicyclo[2.2.1]heptan-6-yl]octan-3-ol.
What is the SMILES notation for (3S)-1-[(1S,4R,5S)-5-(7-hydroxyheptyl)-2-oxabicyclo[2.2.1]heptan-6-yl]octan-3-ol?
The canonical SMILES for (3S)-1-[(1S,4R,5S)-5-(7-hydroxyheptyl)-2-oxabicyclo[2.2.1]heptan-6-yl]octan-3-ol is CCCCC[C@H](O)CCC1[C@@H]2C[C@@H](CO2)[C@@H]1CCCCCCCO.
What is the InChIKey of (3S)-1-[(1S,4R,5S)-5-(7-hydroxyheptyl)-2-oxabicyclo[2.2.1]heptan-6-yl]octan-3-ol?
The InChIKey is MVOOFALRYQENCU-HXNKGSEKSA-N. The full InChI is InChI=1S/C21H40O3/c1-2-3-7-10-18(23)12-13-20-19(17-15-21(20)24-16-17)11-8-5-4-6-9-14-22/h17-23H,2-16H2,1H3/t17-,18-,19-,20?,21-/m0/s1.
What are the key properties of (3S)-1-[(1S,4R,5S)-5-(7-hydroxyheptyl)-2-oxabicyclo[2.2.1]heptan-6-yl]octan-3-ol?
(3S)-1-[(1S,4R,5S)-5-(7-hydroxyheptyl)-2-oxabicyclo[2.2.1]heptan-6-yl]octan-3-ol has a molecular weight of 340.55 g/mol, XLogP of 4.69, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S,4R,5S)-5-(7-hydroxyheptyl)-2-oxabicyclo[2.2.1]heptan-6-yl]octan-3-ol is sourced from PubChem (CID 59072928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).