(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C22H36O6 — CID 14674520

IUPAC(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCC1(CC[C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2OC2CCCCO2)OCCO1
InChIInChI=1S/C22H36O6/c1-2-3-5-9-22(25-12-13-26-22)10-8-16-17-14-20(23)27-19(17)15-18(16)28-21-7-4-6-11-24-21/h16-19,21H,2-15H2,1H3/t16-,17-,18-,19+,21?/m1/s1
InChIKeySMRMYLQASZVLNJ-YNAZQSIESA-N
MW396.52 g/mol
LogP3.95
Rot. Bonds9

About (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 14674520) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID14674520
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCC1(CC[C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2OC2CCCCO2)OCCO1
InChIInChI=1S/C22H36O6/c1-2-3-5-9-22(25-12-13-26-22)10-8-16-17-14-20(23)27-19(17)15-18(16)28-21-7-4-6-11-24-21/h16-19,21H,2-15H2,1H3/t16-,17-,18-,19+,21?/m1/s1
InChIKeySMRMYLQASZVLNJ-YNAZQSIESA-N
XLogP3.95
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 14674520) is (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCCC1(CC[C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2OC2CCCCO2)OCCO1.
What is the InChIKey of (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is SMRMYLQASZVLNJ-YNAZQSIESA-N. The full InChI is InChI=1S/C22H36O6/c1-2-3-5-9-22(25-12-13-26-22)10-8-16-17-14-20(23)27-19(17)15-18(16)28-21-7-4-6-11-24-21/h16-19,21H,2-15H2,1H3/t16-,17-,18-,19+,21?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 396.52 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 14674520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).