(3aR,4R,5R,6aS)-4-[(3R)-3-cyclohexyl-3-(oxan-2-yloxy)propyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C26H42O6 — CID 12070866

IUPAC(3aR,4R,5R,6aS)-4-[(3R)-3-cyclohexyl-3-(oxan-2-yloxy)propyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@@H](CC[C@@H](OC3CCCCO3)C3CCCCC3)[C@H](OC3CCCCO3)C[C@@H]2O1
InChIInChI=1S/C26H42O6/c27-24-16-20-19(22(17-23(20)30-24)32-26-11-5-7-15-29-26)12-13-21(18-8-2-1-3-9-18)31-25-10-4-6-14-28-25/h18-23,25-26H,1-17H2/t19-,20-,21-,22-,23+,25?,26?/m1/s1
InChIKeyZZVUEGZSEXFMPT-AHUKYTTFSA-N
MW450.62 g/mol
LogP5.12
Rot. Bonds8

About (3aR,4R,5R,6aS)-4-[(3R)-3-cyclohexyl-3-(oxan-2-yloxy)propyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[(3R)-3-cyclohexyl-3-(oxan-2-yloxy)propyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 12070866) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(3R)-3-cyclohexyl-3-(oxan-2-yloxy)propyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(3R)-3-cyclohexyl-3-(oxan-2-yloxy)propyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID12070866
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Name(3aR,4R,5R,6aS)-4-[(3R)-3-cyclohexyl-3-(oxan-2-yloxy)propyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@@H](CC[C@@H](OC3CCCCO3)C3CCCCC3)[C@H](OC3CCCCO3)C[C@@H]2O1
InChIInChI=1S/C26H42O6/c27-24-16-20-19(22(17-23(20)30-24)32-26-11-5-7-15-29-26)12-13-21(18-8-2-1-3-9-18)31-25-10-4-6-14-28-25/h18-23,25-26H,1-17H2/t19-,20-,21-,22-,23+,25?,26?/m1/s1
InChIKeyZZVUEGZSEXFMPT-AHUKYTTFSA-N
XLogP5.12
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,5R,6aS)-4-[(3R)-3-cyclohexyl-3-(oxan-2-yloxy)propyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 15222216
(1R,2R,6S,8R)-10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one
CID 9948274
(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-5-((tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 12770849
(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 15222225
(1S,5R,6R,7R)-6-(4,4-difluoro-5-oxo-octyl)-7-tetrahydropyranyloxy-2-oxabicyclo[3.3.0]octan-3-one
CID 22842859
(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22884806
(3aR,4R,5R,6aS)-4-(4,4-difluoro-7-methyl-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22884807
(3aR,4R,5R)-4-(4,4-difluoro-3-hydroxydecyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59910753
(4R)-4-(4,4-difluoro-3-hydroxydecyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59958132
(3aR,4R,5R)-4-(4,4-difluoro-5-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67825158
(1R,2R,6S,8R)-10-ethoxy-10-(1-fluoropentyl)-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one
CID 67871180
(3aR,4R,5R)-4-(4,4-difluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 71248651

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(3R)-3-cyclohexyl-3-(oxan-2-yloxy)propyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(3R)-3-cyclohexyl-3-(oxan-2-yloxy)propyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 12070866) is (3aR,4R,5R,6aS)-4-[(3R)-3-cyclohexyl-3-(oxan-2-yloxy)propyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(3R)-3-cyclohexyl-3-(oxan-2-yloxy)propyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(3R)-3-cyclohexyl-3-(oxan-2-yloxy)propyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@@H]2[C@@H](CC[C@@H](OC3CCCCO3)C3CCCCC3)[C@H](OC3CCCCO3)C[C@@H]2O1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(3R)-3-cyclohexyl-3-(oxan-2-yloxy)propyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is ZZVUEGZSEXFMPT-AHUKYTTFSA-N. The full InChI is InChI=1S/C26H42O6/c27-24-16-20-19(22(17-23(20)30-24)32-26-11-5-7-15-29-26)12-13-21(18-8-2-1-3-9-18)31-25-10-4-6-14-28-25/h18-23,25-26H,1-17H2/t19-,20-,21-,22-,23+,25?,26?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(3R)-3-cyclohexyl-3-(oxan-2-yloxy)propyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(3R)-3-cyclohexyl-3-(oxan-2-yloxy)propyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 450.62 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(3R)-3-cyclohexyl-3-(oxan-2-yloxy)propyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 12070866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).