(3'S,4R,4aS)-3'-hydroxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one

C14H18O3 — CID 66559538

IUPAC(3'S,4R,4aS)-3'-hydroxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one
SMILESCC1=C[C@H](O)[C@@]2(CC1)COCC1=CC(=O)C[C@@H]12
InChIInChI=1S/C14H18O3/c1-9-2-3-14(13(16)4-9)8-17-7-10-5-11(15)6-12(10)14/h4-5,12-13,16H,2-3,6-8H2,1H3/t12-,13-,14-/m0/s1
InChIKeyGRDHUIGJIPFHAY-IHRRRGAJSA-N
MW234.29 g/mol
LogP1.62
Rot. Bonds

About (3'S,4R,4aS)-3'-hydroxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one

(3'S,4R,4aS)-3'-hydroxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one (PubChem CID 66559538) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (3'S,4R,4aS)-3'-hydroxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one.

Molecular Properties

Compound Name(3'S,4R,4aS)-3'-hydroxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one
PubChem CID66559538
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(3'S,4R,4aS)-3'-hydroxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one
SMILESCC1=C[C@H](O)[C@@]2(CC1)COCC1=CC(=O)C[C@@H]12
InChIInChI=1S/C14H18O3/c1-9-2-3-14(13(16)4-9)8-17-7-10-5-11(15)6-12(10)14/h4-5,12-13,16H,2-3,6-8H2,1H3/t12-,13-,14-/m0/s1
InChIKeyGRDHUIGJIPFHAY-IHRRRGAJSA-N
XLogP1.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3'S,4R,4aS)-3'-hydroxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one?
The IUPAC name of (3'S,4R,4aS)-3'-hydroxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one (CID 66559538) is (3'S,4R,4aS)-3'-hydroxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one.
What is the SMILES notation for (3'S,4R,4aS)-3'-hydroxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one?
The canonical SMILES for (3'S,4R,4aS)-3'-hydroxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one is CC1=C[C@H](O)[C@@]2(CC1)COCC1=CC(=O)C[C@@H]12.
What is the InChIKey of (3'S,4R,4aS)-3'-hydroxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one?
The InChIKey is GRDHUIGJIPFHAY-IHRRRGAJSA-N. The full InChI is InChI=1S/C14H18O3/c1-9-2-3-14(13(16)4-9)8-17-7-10-5-11(15)6-12(10)14/h4-5,12-13,16H,2-3,6-8H2,1H3/t12-,13-,14-/m0/s1.
What are the key properties of (3'S,4R,4aS)-3'-hydroxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one?
(3'S,4R,4aS)-3'-hydroxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one has a molecular weight of 234.29 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,4R,4aS)-3'-hydroxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one is sourced from PubChem (CID 66559538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).