(4aS,6R,7aS)-6-methoxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one

C9H14O3 — CID 10975910

IUPAC(4aS,6R,7aS)-6-methoxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESCO[C@@H]1C[C@H]2CC(=O)OC[C@H]2C1
InChIInChI=1S/C9H14O3/c1-11-8-2-6-4-9(10)12-5-7(6)3-8/h6-8H,2-5H2,1H3/t6-,7+,8+/m0/s1
InChIKeyPFJLBRNLNCCSEB-XLPZGREQSA-N
MW170.21 g/mol
LogP0.97
Rot. Bonds1

About (4aS,6R,7aS)-6-methoxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one

(4aS,6R,7aS)-6-methoxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (PubChem CID 10975910) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4aS,6R,7aS)-6-methoxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4aS,6R,7aS)-6-methoxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID10975910
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4aS,6R,7aS)-6-methoxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESCO[C@@H]1C[C@H]2CC(=O)OC[C@H]2C1
InChIInChI=1S/C9H14O3/c1-11-8-2-6-4-9(10)12-5-7(6)3-8/h6-8H,2-5H2,1H3/t6-,7+,8+/m0/s1
InChIKeyPFJLBRNLNCCSEB-XLPZGREQSA-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 (4aS,6R,7aS)-6-methoxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The IUPAC name of (4aS,6R,7aS)-6-methoxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (CID 10975910) is (4aS,6R,7aS)-6-methoxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for (4aS,6R,7aS)-6-methoxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The canonical SMILES for (4aS,6R,7aS)-6-methoxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is CO[C@@H]1C[C@H]2CC(=O)OC[C@H]2C1.
What is the InChIKey of (4aS,6R,7aS)-6-methoxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The InChIKey is PFJLBRNLNCCSEB-XLPZGREQSA-N. The full InChI is InChI=1S/C9H14O3/c1-11-8-2-6-4-9(10)12-5-7(6)3-8/h6-8H,2-5H2,1H3/t6-,7+,8+/m0/s1.
What are the key properties of (4aS,6R,7aS)-6-methoxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
(4aS,6R,7aS)-6-methoxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-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 (4aS,6R,7aS)-6-methoxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 10975910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).