(1R,3S,3aS,6aR)-3-methoxy-1-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-4-one

C9H14O3 — CID 130920897

IUPAC(1R,3S,3aS,6aR)-3-methoxy-1-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-4-one
SMILESCO[C@H]1O[C@H](C)[C@@H]2CCC(=O)[C@H]12
InChIInChI=1S/C9H14O3/c1-5-6-3-4-7(10)8(6)9(11-2)12-5/h5-6,8-9H,3-4H2,1-2H3/t5-,6+,8-,9+/m1/s1
InChIKeyNZTQINYBSVSWHV-BUVSBJAHSA-N
MW170.21 g/mol
LogP0.97
Rot. Bonds1

About (1R,3S,3aS,6aR)-3-methoxy-1-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-4-one

(1R,3S,3aS,6aR)-3-methoxy-1-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-4-one (PubChem CID 130920897) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1R,3S,3aS,6aR)-3-methoxy-1-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-4-one.

Molecular Properties

Compound Name(1R,3S,3aS,6aR)-3-methoxy-1-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-4-one
PubChem CID130920897
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(1R,3S,3aS,6aR)-3-methoxy-1-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-4-one
SMILESCO[C@H]1O[C@H](C)[C@@H]2CCC(=O)[C@H]12
InChIInChI=1S/C9H14O3/c1-5-6-3-4-7(10)8(6)9(11-2)12-5/h5-6,8-9H,3-4H2,1-2H3/t5-,6+,8-,9+/m1/s1
InChIKeyNZTQINYBSVSWHV-BUVSBJAHSA-N
XLogP0.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aS,6aR)-3-methoxy-1-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-4-one?
The IUPAC name of (1R,3S,3aS,6aR)-3-methoxy-1-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-4-one (CID 130920897) is (1R,3S,3aS,6aR)-3-methoxy-1-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-4-one.
What is the SMILES notation for (1R,3S,3aS,6aR)-3-methoxy-1-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-4-one?
The canonical SMILES for (1R,3S,3aS,6aR)-3-methoxy-1-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-4-one is CO[C@H]1O[C@H](C)[C@@H]2CCC(=O)[C@H]12.
What is the InChIKey of (1R,3S,3aS,6aR)-3-methoxy-1-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-4-one?
The InChIKey is NZTQINYBSVSWHV-BUVSBJAHSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-6-3-4-7(10)8(6)9(11-2)12-5/h5-6,8-9H,3-4H2,1-2H3/t5-,6+,8-,9+/m1/s1.
What are the key properties of (1R,3S,3aS,6aR)-3-methoxy-1-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-4-one?
(1R,3S,3aS,6aR)-3-methoxy-1-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-4-one has a molecular weight of 170.21 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aS,6aR)-3-methoxy-1-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-4-one is sourced from PubChem (CID 130920897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).