1-[(1S,4aS,7aR)-1,4a,7,7-tetramethyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]ethanone

C14H22O2 — CID 59172353

IUPAC1-[(1S,4aS,7aR)-1,4a,7,7-tetramethyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]ethanone
SMILESCC(=O)C1=CO[C@@H](C)[C@@H]2C(C)(C)CC[C@]12C
InChIInChI=1S/C14H22O2/c1-9(15)11-8-16-10(2)12-13(3,4)6-7-14(11,12)5/h8,10,12H,6-7H2,1-5H3/t10-,12+,14+/m0/s1
InChIKeyDKQMLDOWXSZXPS-ZKYQVNSYSA-N
MW222.33 g/mol
LogP3.32
Rot. Bonds1

About 1-[(1S,4aS,7aR)-1,4a,7,7-tetramethyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]ethanone

1-[(1S,4aS,7aR)-1,4a,7,7-tetramethyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]ethanone (PubChem CID 59172353) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[(1S,4aS,7aR)-1,4a,7,7-tetramethyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4aS,7aR)-1,4a,7,7-tetramethyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]ethanone
PubChem CID59172353
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-[(1S,4aS,7aR)-1,4a,7,7-tetramethyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]ethanone
SMILESCC(=O)C1=CO[C@@H](C)[C@@H]2C(C)(C)CC[C@]12C
InChIInChI=1S/C14H22O2/c1-9(15)11-8-16-10(2)12-13(3,4)6-7-14(11,12)5/h8,10,12H,6-7H2,1-5H3/t10-,12+,14+/m0/s1
InChIKeyDKQMLDOWXSZXPS-ZKYQVNSYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4aS,7aR)-1,4a,7,7-tetramethyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]ethanone?
The IUPAC name of 1-[(1S,4aS,7aR)-1,4a,7,7-tetramethyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]ethanone (CID 59172353) is 1-[(1S,4aS,7aR)-1,4a,7,7-tetramethyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]ethanone.
What is the SMILES notation for 1-[(1S,4aS,7aR)-1,4a,7,7-tetramethyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]ethanone?
The canonical SMILES for 1-[(1S,4aS,7aR)-1,4a,7,7-tetramethyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]ethanone is CC(=O)C1=CO[C@@H](C)[C@@H]2C(C)(C)CC[C@]12C.
What is the InChIKey of 1-[(1S,4aS,7aR)-1,4a,7,7-tetramethyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]ethanone?
The InChIKey is DKQMLDOWXSZXPS-ZKYQVNSYSA-N. The full InChI is InChI=1S/C14H22O2/c1-9(15)11-8-16-10(2)12-13(3,4)6-7-14(11,12)5/h8,10,12H,6-7H2,1-5H3/t10-,12+,14+/m0/s1.
What are the key properties of 1-[(1S,4aS,7aR)-1,4a,7,7-tetramethyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]ethanone?
1-[(1S,4aS,7aR)-1,4a,7,7-tetramethyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]ethanone has a molecular weight of 222.33 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 1-[(1S,4aS,7aR)-1,4a,7,7-tetramethyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]ethanone is sourced from PubChem (CID 59172353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).