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

C15H18O2 — CID 11276286

IUPAC(1R,4aR,7aR)-1-benzyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESO=C1C[C@H]2CCC[C@H]2[C@@H](Cc2ccccc2)O1
InChIInChI=1S/C15H18O2/c16-15-10-12-7-4-8-13(12)14(17-15)9-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2/t12-,13-,14-/m1/s1
InChIKeyVVZROSCJYBUZFJ-MGPQQGTHSA-N
MW230.31 g/mol
LogP2.96
Rot. Bonds2

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

(1R,4aR,7aR)-1-benzyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (PubChem CID 11276286) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (1R,4aR,7aR)-1-benzyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(1R,4aR,7aR)-1-benzyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID11276286
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(1R,4aR,7aR)-1-benzyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESO=C1C[C@H]2CCC[C@H]2[C@@H](Cc2ccccc2)O1
InChIInChI=1S/C15H18O2/c16-15-10-12-7-4-8-13(12)14(17-15)9-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2/t12-,13-,14-/m1/s1
InChIKeyVVZROSCJYBUZFJ-MGPQQGTHSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,7aR)-1-benzyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The IUPAC name of (1R,4aR,7aR)-1-benzyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (CID 11276286) is (1R,4aR,7aR)-1-benzyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for (1R,4aR,7aR)-1-benzyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The canonical SMILES for (1R,4aR,7aR)-1-benzyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is O=C1C[C@H]2CCC[C@H]2[C@@H](Cc2ccccc2)O1.
What is the InChIKey of (1R,4aR,7aR)-1-benzyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The InChIKey is VVZROSCJYBUZFJ-MGPQQGTHSA-N. The full InChI is InChI=1S/C15H18O2/c16-15-10-12-7-4-8-13(12)14(17-15)9-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2/t12-,13-,14-/m1/s1.
What are the key properties of (1R,4aR,7aR)-1-benzyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
(1R,4aR,7aR)-1-benzyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one has a molecular weight of 230.31 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,7aR)-1-benzyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 11276286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).