(1R,4S,4aR,7R,7aS)-1-(cyclopenten-1-yl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one

C15H22O2 — CID 14866902

IUPAC(1R,4S,4aR,7R,7aS)-1-(cyclopenten-1-yl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESC[C@@H]1CC[C@@H]2[C@H]1[C@H](C1=CCCC1)OC(=O)[C@H]2C
InChIInChI=1S/C15H22O2/c1-9-7-8-12-10(2)15(16)17-14(13(9)12)11-5-3-4-6-11/h5,9-10,12-14H,3-4,6-8H2,1-2H3/t9-,10+,12+,13+,14+/m1/s1
InChIKeyDIBIZJKDEUDDRM-ZZEGJQGJSA-N
MW234.34 g/mol
LogP3.32
Rot. Bonds1

About (1R,4S,4aR,7R,7aS)-1-(cyclopenten-1-yl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one

(1R,4S,4aR,7R,7aS)-1-(cyclopenten-1-yl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (PubChem CID 14866902) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,4S,4aR,7R,7aS)-1-(cyclopenten-1-yl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(1R,4S,4aR,7R,7aS)-1-(cyclopenten-1-yl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID14866902
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,4S,4aR,7R,7aS)-1-(cyclopenten-1-yl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESC[C@@H]1CC[C@@H]2[C@H]1[C@H](C1=CCCC1)OC(=O)[C@H]2C
InChIInChI=1S/C15H22O2/c1-9-7-8-12-10(2)15(16)17-14(13(9)12)11-5-3-4-6-11/h5,9-10,12-14H,3-4,6-8H2,1-2H3/t9-,10+,12+,13+,14+/m1/s1
InChIKeyDIBIZJKDEUDDRM-ZZEGJQGJSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4S,4aR,7R,7aS)-1-(cyclopenten-1-yl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,4aR,7R,7aS)-1-(cyclopenten-1-yl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The IUPAC name of (1R,4S,4aR,7R,7aS)-1-(cyclopenten-1-yl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (CID 14866902) is (1R,4S,4aR,7R,7aS)-1-(cyclopenten-1-yl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for (1R,4S,4aR,7R,7aS)-1-(cyclopenten-1-yl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The canonical SMILES for (1R,4S,4aR,7R,7aS)-1-(cyclopenten-1-yl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is C[C@@H]1CC[C@@H]2[C@H]1[C@H](C1=CCCC1)OC(=O)[C@H]2C.
What is the InChIKey of (1R,4S,4aR,7R,7aS)-1-(cyclopenten-1-yl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The InChIKey is DIBIZJKDEUDDRM-ZZEGJQGJSA-N. The full InChI is InChI=1S/C15H22O2/c1-9-7-8-12-10(2)15(16)17-14(13(9)12)11-5-3-4-6-11/h5,9-10,12-14H,3-4,6-8H2,1-2H3/t9-,10+,12+,13+,14+/m1/s1.
What are the key properties of (1R,4S,4aR,7R,7aS)-1-(cyclopenten-1-yl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
(1R,4S,4aR,7R,7aS)-1-(cyclopenten-1-yl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one has a molecular weight of 234.34 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aR,7R,7aS)-1-(cyclopenten-1-yl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 14866902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).