[(3aR,4S,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]methanol;(3aR,4S,5R,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;methane;hydrate

C17H32O7 — CID 162113968

About [(3aR,4S,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]methanol;(3aR,4S,5R,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;methane;hydrate

[(3aR,4S,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]methanol;(3aR,4S,5R,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;methane;hydrate (PubChem CID 162113968) has the molecular formula C17H32O7 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(3aR,4S,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]methanol;(3aR,4S,5R,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;methane;hydrate.

Molecular Properties

• Compound Name: [(3aR,4S,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]methanol;(3aR,4S,5R,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;methane;hydrate
• PubChem CID: 162113968
• Molecular Formula: C17H32O7
• Molecular Weight: 348.44 g/mol
• Exact Mass: 348.21
• IUPAC Name: [(3aR,4S,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]methanol;(3aR,4S,5R,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;methane;hydrate
• SMILES: C.O.O=C1C[C@@H]2[C@@H](CO)[C@H](O)C[C@@H]2O1.OC[C@H]1CC[C@@H]2OCC[C@H]12
• InChI: InChI=1S/C8H12O4.C8H14O2.CH4.H2O/c9-3-5-4-1-8(11)12-7(4)2-6(5)10;9-5-6-1-2-8-7(6)3-4-10-8;;/h4-7,9-10H,1-3H2;6-9H,1-5H2;1H4;1H2/t4-,5-,6-,7+;6-,7-,8+;;/m11../s1
• InChIKey: WAJOVBWOKACEBD-YMEFRRFVSA-N
• XLogP: -0.10
• TPSA: 127.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.44
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]methanol;(3aR,4S,5R,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;methane;hydrate?

The IUPAC name of [(3aR,4S,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]methanol;(3aR,4S,5R,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;methane;hydrate (CID 162113968) is [(3aR,4S,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]methanol;(3aR,4S,5R,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;methane;hydrate.

What is the SMILES notation for [(3aR,4S,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]methanol;(3aR,4S,5R,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;methane;hydrate?

The canonical SMILES for [(3aR,4S,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]methanol;(3aR,4S,5R,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;methane;hydrate is C.O.O=C1C[C@@H]2[C@@H](CO)[C@H](O)C[C@@H]2O1.OC[C@H]1CC[C@@H]2OCC[C@H]12.

What is the InChIKey of [(3aR,4S,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]methanol;(3aR,4S,5R,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;methane;hydrate?

The InChIKey is WAJOVBWOKACEBD-YMEFRRFVSA-N. The full InChI is InChI=1S/C8H12O4.C8H14O2.CH4.H2O/c9-3-5-4-1-8(11)12-7(4)2-6(5)10;9-5-6-1-2-8-7(6)3-4-10-8;;/h4-7,9-10H,1-3H2;6-9H,1-5H2;1H4;1H2/t4-,5-,6-,7+;6-,7-,8+;;/m11../s1.

What are the key properties of [(3aR,4S,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]methanol;(3aR,4S,5R,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;methane;hydrate?

[(3aR,4S,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]methanol;(3aR,4S,5R,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;methane;hydrate has a molecular weight of 348.44 g/mol, XLogP of -0.10, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]methanol;(3aR,4S,5R,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;methane;hydrate is sourced from PubChem (CID 162113968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).