(2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one

C10H16O2 — CID 143295231

IUPAC(2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one
SMILESC[C@@H]1CC[C@]2(C)C(=O)CCC2O1
InChIInChI=1S/C10H16O2/c1-7-5-6-10(2)8(11)3-4-9(10)12-7/h7,9H,3-6H2,1-2H3/t7-,9?,10-/m1/s1
InChIKeyDOHPTBFAOGMSHT-DJROOOTPSA-N
MW168.24 g/mol
LogP1.92
Rot. Bonds

About (2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one

(2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one (PubChem CID 143295231) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one.

Molecular Properties

Compound Name(2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one
PubChem CID143295231
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one
SMILESC[C@@H]1CC[C@]2(C)C(=O)CCC2O1
InChIInChI=1S/C10H16O2/c1-7-5-6-10(2)8(11)3-4-9(10)12-7/h7,9H,3-6H2,1-2H3/t7-,9?,10-/m1/s1
InChIKeyDOHPTBFAOGMSHT-DJROOOTPSA-N
XLogP1.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one?
The IUPAC name of (2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one (CID 143295231) is (2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one.
What is the SMILES notation for (2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one?
The canonical SMILES for (2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one is C[C@@H]1CC[C@]2(C)C(=O)CCC2O1.
What is the InChIKey of (2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one?
The InChIKey is DOHPTBFAOGMSHT-DJROOOTPSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-5-6-10(2)8(11)3-4-9(10)12-7/h7,9H,3-6H2,1-2H3/t7-,9?,10-/m1/s1.
What are the key properties of (2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one?
(2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one has a molecular weight of 168.24 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one is sourced from PubChem (CID 143295231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).