(4aS,7S,7aR)-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one

C10H14O2 — CID 11805123

IUPAC(4aS,7S,7aR)-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one
SMILESC=C1C(=O)OC[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6,8-9H,2-5H2,1H3/t6-,8+,9+/m0/s1
InChIKeyYKZUKQIUWWXFKK-NBEYISGCSA-N
MW166.22 g/mol
LogP1.76
Rot. Bonds

About (4aS,7S,7aR)-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one

(4aS,7S,7aR)-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one (PubChem CID 11805123) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (4aS,7S,7aR)-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4aS,7S,7aR)-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one
PubChem CID11805123
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(4aS,7S,7aR)-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one
SMILESC=C1C(=O)OC[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6,8-9H,2-5H2,1H3/t6-,8+,9+/m0/s1
InChIKeyYKZUKQIUWWXFKK-NBEYISGCSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one?
The IUPAC name of (4aS,7S,7aR)-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one (CID 11805123) is (4aS,7S,7aR)-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one.
What is the SMILES notation for (4aS,7S,7aR)-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one?
The canonical SMILES for (4aS,7S,7aR)-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one is C=C1C(=O)OC[C@H]2[C@@H]1CC[C@@H]2C.
What is the InChIKey of (4aS,7S,7aR)-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one?
The InChIKey is YKZUKQIUWWXFKK-NBEYISGCSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6,8-9H,2-5H2,1H3/t6-,8+,9+/m0/s1.
What are the key properties of (4aS,7S,7aR)-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one?
(4aS,7S,7aR)-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one has a molecular weight of 166.22 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one is sourced from PubChem (CID 11805123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).