(3aR,5R,6aS)-2-(2-hydroxyethyl)-4-[2-(2-propyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol

C17H30O5 — CID 163660380

IUPAC(3aR,5R,6aS)-2-(2-hydroxyethyl)-4-[2-(2-propyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
SMILESCCCC1(CCC2[C@H](O)C[C@@H]3OC(CCO)C[C@H]23)OCCO1
InChIInChI=1S/C17H30O5/c1-2-5-17(20-8-9-21-17)6-3-13-14-10-12(4-7-18)22-16(14)11-15(13)19/h12-16,18-19H,2-11H2,1H3/t12?,13?,14-,15-,16+/m1/s1
InChIKeyITWJBQGOSAAMIW-PEHJNBARSA-N
MW314.42 g/mol
LogP1.85
Rot. Bonds7

About (3aR,5R,6aS)-2-(2-hydroxyethyl)-4-[2-(2-propyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol

(3aR,5R,6aS)-2-(2-hydroxyethyl)-4-[2-(2-propyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol (PubChem CID 163660380) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is (3aR,5R,6aS)-2-(2-hydroxyethyl)-4-[2-(2-propyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol.

Molecular Properties

Compound Name(3aR,5R,6aS)-2-(2-hydroxyethyl)-4-[2-(2-propyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
PubChem CID163660380
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name(3aR,5R,6aS)-2-(2-hydroxyethyl)-4-[2-(2-propyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
SMILESCCCC1(CCC2[C@H](O)C[C@@H]3OC(CCO)C[C@H]23)OCCO1
InChIInChI=1S/C17H30O5/c1-2-5-17(20-8-9-21-17)6-3-13-14-10-12(4-7-18)22-16(14)11-15(13)19/h12-16,18-19H,2-11H2,1H3/t12?,13?,14-,15-,16+/m1/s1
InChIKeyITWJBQGOSAAMIW-PEHJNBARSA-N
XLogP1.85
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6aS)-2-(2-hydroxyethyl)-4-[2-(2-propyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aS)-2-(2-hydroxyethyl)-4-[2-(2-propyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The IUPAC name of (3aR,5R,6aS)-2-(2-hydroxyethyl)-4-[2-(2-propyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol (CID 163660380) is (3aR,5R,6aS)-2-(2-hydroxyethyl)-4-[2-(2-propyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol.
What is the SMILES notation for (3aR,5R,6aS)-2-(2-hydroxyethyl)-4-[2-(2-propyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The canonical SMILES for (3aR,5R,6aS)-2-(2-hydroxyethyl)-4-[2-(2-propyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol is CCCC1(CCC2[C@H](O)C[C@@H]3OC(CCO)C[C@H]23)OCCO1.
What is the InChIKey of (3aR,5R,6aS)-2-(2-hydroxyethyl)-4-[2-(2-propyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The InChIKey is ITWJBQGOSAAMIW-PEHJNBARSA-N. The full InChI is InChI=1S/C17H30O5/c1-2-5-17(20-8-9-21-17)6-3-13-14-10-12(4-7-18)22-16(14)11-15(13)19/h12-16,18-19H,2-11H2,1H3/t12?,13?,14-,15-,16+/m1/s1.
What are the key properties of (3aR,5R,6aS)-2-(2-hydroxyethyl)-4-[2-(2-propyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
(3aR,5R,6aS)-2-(2-hydroxyethyl)-4-[2-(2-propyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol has a molecular weight of 314.42 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6aS)-2-(2-hydroxyethyl)-4-[2-(2-propyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol is sourced from PubChem (CID 163660380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).