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

C19H32O5 — CID 15003068

IUPAC(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCCCC1(CC[C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2O)OCCO1
InChIInChI=1S/C19H32O5/c1-2-3-4-5-6-8-19(22-10-11-23-19)9-7-14-15-12-18(21)24-17(15)13-16(14)20/h14-17,20H,2-13H2,1H3/t14-,15-,16-,17+/m1/s1
InChIKeyATVQZEZXTPHWTH-VQHPVUNQSA-N
MW340.46 g/mol
LogP3.18
Rot. Bonds9

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

(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 15003068) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID15003068
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCCCC1(CC[C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2O)OCCO1
InChIInChI=1S/C19H32O5/c1-2-3-4-5-6-8-19(22-10-11-23-19)9-7-14-15-12-18(21)24-17(15)13-16(14)20/h14-17,20H,2-13H2,1H3/t14-,15-,16-,17+/m1/s1
InChIKeyATVQZEZXTPHWTH-VQHPVUNQSA-N
XLogP3.18
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-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)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 15003068) is (3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCCCCC1(CC[C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2O)OCCO1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is ATVQZEZXTPHWTH-VQHPVUNQSA-N. The full InChI is InChI=1S/C19H32O5/c1-2-3-4-5-6-8-19(22-10-11-23-19)9-7-14-15-12-18(21)24-17(15)13-16(14)20/h14-17,20H,2-13H2,1H3/t14-,15-,16-,17+/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 340.46 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 15003068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).