(3aS,4R,5R,6aS)-6a-hydroxy-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)octyl]-1,3,3a,4,5,6-hexahydropentalen-2-one

C26H44O6 — CID 22828743

IUPAC(3aS,4R,5R,6aS)-6a-hydroxy-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)octyl]-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESCCCCC[C@@H](CC[C@H]1[C@H](OC2CCCCO2)C[C@]2(O)CC(=O)C[C@@H]12)OC1CCCCO1
InChIInChI=1S/C26H44O6/c1-2-3-4-9-20(31-24-10-5-7-14-29-24)12-13-21-22-16-19(27)17-26(22,28)18-23(21)32-25-11-6-8-15-30-25/h20-25,28H,2-18H2,1H3/t20-,21+,22-,23+,24?,25?,26+/m0/s1
InChIKeyJTPMNBZZRNNWLX-KZARFHJWSA-N
MW452.63 g/mol
LogP4.90
Rot. Bonds11

About (3aS,4R,5R,6aS)-6a-hydroxy-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)octyl]-1,3,3a,4,5,6-hexahydropentalen-2-one

(3aS,4R,5R,6aS)-6a-hydroxy-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)octyl]-1,3,3a,4,5,6-hexahydropentalen-2-one (PubChem CID 22828743) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is (3aS,4R,5R,6aS)-6a-hydroxy-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)octyl]-1,3,3a,4,5,6-hexahydropentalen-2-one.

Molecular Properties

Compound Name(3aS,4R,5R,6aS)-6a-hydroxy-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)octyl]-1,3,3a,4,5,6-hexahydropentalen-2-one
PubChem CID22828743
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Name(3aS,4R,5R,6aS)-6a-hydroxy-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)octyl]-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESCCCCC[C@@H](CC[C@H]1[C@H](OC2CCCCO2)C[C@]2(O)CC(=O)C[C@@H]12)OC1CCCCO1
InChIInChI=1S/C26H44O6/c1-2-3-4-9-20(31-24-10-5-7-14-29-24)12-13-21-22-16-19(27)17-26(22,28)18-23(21)32-25-11-6-8-15-30-25/h20-25,28H,2-18H2,1H3/t20-,21+,22-,23+,24?,25?,26+/m0/s1
InChIKeyJTPMNBZZRNNWLX-KZARFHJWSA-N
XLogP4.90
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,4R,5R,6aS)-6a-hydroxy-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)octyl]-1,3,3a,4,5,6-hexahydropentalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R)-octan-3-yl]oxyoxane
CID 145000966
(4R)-4-(oxan-2-yloxy)nonanal
CID 54007361
2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid
CID 14852585
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid
CID 18639601
(3S)-3-(oxan-2-yloxy)hexan-1-ol
CID 67829431
3-[5-hydroxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)hexyl]cyclopentyl]propane-1,2-diol
CID 21057340
(7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol
CID 70401904
2-[3-[(2R)-oxan-2-yl]oxyheptanoyl]dodecanoic acid
CID 54308956
(1R,3R,4R)-2-methylidene-4-(oxan-2-yloxy)-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol
CID 57290182
(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
CID 101131263
(5R)-5-(oxan-2-yloxy)undec-1-en-3-ol
CID 11832481
3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid
CID 19794768

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6aS)-6a-hydroxy-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)octyl]-1,3,3a,4,5,6-hexahydropentalen-2-one?
The IUPAC name of (3aS,4R,5R,6aS)-6a-hydroxy-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)octyl]-1,3,3a,4,5,6-hexahydropentalen-2-one (CID 22828743) is (3aS,4R,5R,6aS)-6a-hydroxy-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)octyl]-1,3,3a,4,5,6-hexahydropentalen-2-one.
What is the SMILES notation for (3aS,4R,5R,6aS)-6a-hydroxy-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)octyl]-1,3,3a,4,5,6-hexahydropentalen-2-one?
The canonical SMILES for (3aS,4R,5R,6aS)-6a-hydroxy-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)octyl]-1,3,3a,4,5,6-hexahydropentalen-2-one is CCCCC[C@@H](CC[C@H]1[C@H](OC2CCCCO2)C[C@]2(O)CC(=O)C[C@@H]12)OC1CCCCO1.
What is the InChIKey of (3aS,4R,5R,6aS)-6a-hydroxy-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)octyl]-1,3,3a,4,5,6-hexahydropentalen-2-one?
The InChIKey is JTPMNBZZRNNWLX-KZARFHJWSA-N. The full InChI is InChI=1S/C26H44O6/c1-2-3-4-9-20(31-24-10-5-7-14-29-24)12-13-21-22-16-19(27)17-26(22,28)18-23(21)32-25-11-6-8-15-30-25/h20-25,28H,2-18H2,1H3/t20-,21+,22-,23+,24?,25?,26+/m0/s1.
What are the key properties of (3aS,4R,5R,6aS)-6a-hydroxy-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)octyl]-1,3,3a,4,5,6-hexahydropentalen-2-one?
(3aS,4R,5R,6aS)-6a-hydroxy-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)octyl]-1,3,3a,4,5,6-hexahydropentalen-2-one has a molecular weight of 452.63 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6aS)-6a-hydroxy-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)octyl]-1,3,3a,4,5,6-hexahydropentalen-2-one is sourced from PubChem (CID 22828743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).