(4aR,7S,7aR)-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one

C9H14O2 — CID 10855684

IUPAC(4aR,7S,7aR)-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
SMILESC[C@H]1CC[C@@H]2CCOC(=O)[C@@H]21
InChIInChI=1S/C9H14O2/c1-6-2-3-7-4-5-11-9(10)8(6)7/h6-8H,2-5H2,1H3/t6-,7+,8+/m0/s1
InChIKeyHVQDVKHZEKJXAZ-XLPZGREQSA-N
MW154.21 g/mol
LogP1.60
Rot. Bonds

About (4aR,7S,7aR)-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one

(4aR,7S,7aR)-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one (PubChem CID 10855684) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (4aR,7S,7aR)-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name(4aR,7S,7aR)-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
PubChem CID10855684
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(4aR,7S,7aR)-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
SMILESC[C@H]1CC[C@@H]2CCOC(=O)[C@@H]21
InChIInChI=1S/C9H14O2/c1-6-2-3-7-4-5-11-9(10)8(6)7/h6-8H,2-5H2,1H3/t6-,7+,8+/m0/s1
InChIKeyHVQDVKHZEKJXAZ-XLPZGREQSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,7S,7aR)-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The IUPAC name of (4aR,7S,7aR)-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one (CID 10855684) is (4aR,7S,7aR)-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one.
What is the SMILES notation for (4aR,7S,7aR)-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The canonical SMILES for (4aR,7S,7aR)-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one is C[C@H]1CC[C@@H]2CCOC(=O)[C@@H]21.
What is the InChIKey of (4aR,7S,7aR)-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The InChIKey is HVQDVKHZEKJXAZ-XLPZGREQSA-N. The full InChI is InChI=1S/C9H14O2/c1-6-2-3-7-4-5-11-9(10)8(6)7/h6-8H,2-5H2,1H3/t6-,7+,8+/m0/s1.
What are the key properties of (4aR,7S,7aR)-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
(4aR,7S,7aR)-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one has a molecular weight of 154.21 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,7aR)-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one is sourced from PubChem (CID 10855684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).