(3aR)-4-[2-(1-hydroxycyclopropyl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

C12H20O4 — CID 168792047

IUPAC(3aR)-4-[2-(1-hydroxycyclopropyl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESOC1C[C@H]2C(CC(O)C2CCC2(O)CC2)O1
InChIInChI=1S/C12H20O4/c13-9-6-10-8(5-11(14)16-10)7(9)1-2-12(15)3-4-12/h7-11,13-15H,1-6H2/t7?,8-,9?,10?,11?/m1/s1
InChIKeyKYGLZRXRSHPWJS-IYBWKAHUSA-N
MW228.29 g/mol
LogP0.40
Rot. Bonds3

About (3aR)-4-[2-(1-hydroxycyclopropyl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

(3aR)-4-[2-(1-hydroxycyclopropyl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (PubChem CID 168792047) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3aR)-4-[2-(1-hydroxycyclopropyl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.

Molecular Properties

Compound Name(3aR)-4-[2-(1-hydroxycyclopropyl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
PubChem CID168792047
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3aR)-4-[2-(1-hydroxycyclopropyl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESOC1C[C@H]2C(CC(O)C2CCC2(O)CC2)O1
InChIInChI=1S/C12H20O4/c13-9-6-10-8(5-11(14)16-10)7(9)1-2-12(15)3-4-12/h7-11,13-15H,1-6H2/t7?,8-,9?,10?,11?/m1/s1
InChIKeyKYGLZRXRSHPWJS-IYBWKAHUSA-N
XLogP0.40
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR)-4-[2-(1-hydroxycyclopropyl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The IUPAC name of (3aR)-4-[2-(1-hydroxycyclopropyl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (CID 168792047) is (3aR)-4-[2-(1-hydroxycyclopropyl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.
What is the SMILES notation for (3aR)-4-[2-(1-hydroxycyclopropyl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The canonical SMILES for (3aR)-4-[2-(1-hydroxycyclopropyl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is OC1C[C@H]2C(CC(O)C2CCC2(O)CC2)O1.
What is the InChIKey of (3aR)-4-[2-(1-hydroxycyclopropyl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The InChIKey is KYGLZRXRSHPWJS-IYBWKAHUSA-N. The full InChI is InChI=1S/C12H20O4/c13-9-6-10-8(5-11(14)16-10)7(9)1-2-12(15)3-4-12/h7-11,13-15H,1-6H2/t7?,8-,9?,10?,11?/m1/s1.
What are the key properties of (3aR)-4-[2-(1-hydroxycyclopropyl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
(3aR)-4-[2-(1-hydroxycyclopropyl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol has a molecular weight of 228.29 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-4-[2-(1-hydroxycyclopropyl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is sourced from PubChem (CID 168792047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).