(3aR,4S,5R,6aS)-5-methoxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C10H16O4 — CID 25020818

IUPAC(3aR,4S,5R,6aS)-5-methoxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCOC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC
InChIInChI=1S/C10H16O4/c1-12-5-7-6-3-10(11)14-9(6)4-8(7)13-2/h6-9H,3-5H2,1-2H3/t6-,7-,8-,9+/m1/s1
InChIKeyZPFGKIXVBDWICQ-BGZDPUMWSA-N
MW200.23 g/mol
LogP0.60
Rot. Bonds3

About (3aR,4S,5R,6aS)-5-methoxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4S,5R,6aS)-5-methoxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 25020818) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-5-methoxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-5-methoxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID25020818
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3aR,4S,5R,6aS)-5-methoxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCOC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC
InChIInChI=1S/C10H16O4/c1-12-5-7-6-3-10(11)14-9(6)4-8(7)13-2/h6-9H,3-5H2,1-2H3/t6-,7-,8-,9+/m1/s1
InChIKeyZPFGKIXVBDWICQ-BGZDPUMWSA-N
XLogP0.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6aS)-5-methoxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5R,6aS)-5-methoxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 25020818) is (3aR,4S,5R,6aS)-5-methoxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5R,6aS)-5-methoxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5R,6aS)-5-methoxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is COC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC.
What is the InChIKey of (3aR,4S,5R,6aS)-5-methoxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is ZPFGKIXVBDWICQ-BGZDPUMWSA-N. The full InChI is InChI=1S/C10H16O4/c1-12-5-7-6-3-10(11)14-9(6)4-8(7)13-2/h6-9H,3-5H2,1-2H3/t6-,7-,8-,9+/m1/s1.
What are the key properties of (3aR,4S,5R,6aS)-5-methoxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5R,6aS)-5-methoxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 200.23 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aS)-5-methoxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 25020818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).