(1'S,3'R,3aR,5R,6aR)-1'-(hydroxymethyl)-1',3'-dimethyl-3-methylidenespiro[3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,2'-cyclopentane]-2-one

C15H22O3 — CID 162939485

IUPAC(1'S,3'R,3aR,5R,6aR)-1'-(hydroxymethyl)-1',3'-dimethyl-3-methylidenespiro[3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,2'-cyclopentane]-2-one
SMILESC=C1C(=O)O[C@@H]2C[C@]3(C[C@H]12)[C@H](C)CC[C@]3(C)CO
InChIInChI=1S/C15H22O3/c1-9-4-5-14(3,8-16)15(9)6-11-10(2)13(17)18-12(11)7-15/h9,11-12,16H,2,4-8H2,1,3H3/t9-,11-,12-,14-,15-/m1/s1
InChIKeyPXOQLQXFPNHKJW-LBEULSOHSA-N
MW250.34 g/mol
LogP2.29
Rot. Bonds1

About (1'S,3'R,3aR,5R,6aR)-1'-(hydroxymethyl)-1',3'-dimethyl-3-methylidenespiro[3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,2'-cyclopentane]-2-one

(1'S,3'R,3aR,5R,6aR)-1'-(hydroxymethyl)-1',3'-dimethyl-3-methylidenespiro[3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,2'-cyclopentane]-2-one (PubChem CID 162939485) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1'S,3'R,3aR,5R,6aR)-1'-(hydroxymethyl)-1',3'-dimethyl-3-methylidenespiro[3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,2'-cyclopentane]-2-one.

Molecular Properties

Compound Name(1'S,3'R,3aR,5R,6aR)-1'-(hydroxymethyl)-1',3'-dimethyl-3-methylidenespiro[3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,2'-cyclopentane]-2-one
PubChem CID162939485
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1'S,3'R,3aR,5R,6aR)-1'-(hydroxymethyl)-1',3'-dimethyl-3-methylidenespiro[3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,2'-cyclopentane]-2-one
SMILESC=C1C(=O)O[C@@H]2C[C@]3(C[C@H]12)[C@H](C)CC[C@]3(C)CO
InChIInChI=1S/C15H22O3/c1-9-4-5-14(3,8-16)15(9)6-11-10(2)13(17)18-12(11)7-15/h9,11-12,16H,2,4-8H2,1,3H3/t9-,11-,12-,14-,15-/m1/s1
InChIKeyPXOQLQXFPNHKJW-LBEULSOHSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'S,3'R,3aR,5R,6aR)-1'-(hydroxymethyl)-1',3'-dimethyl-3-methylidenespiro[3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,2'-cyclopentane]-2-one with MolForge

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Related Compounds

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CID 57398175
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Rudmollin
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CID 13817984
(3aR,4S,6aR)-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 132553829
[(3aR,5S,5aS,8S,8aS,9aR)-8a-(hydroxymethyl)-5-methyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate
CID 21634228
[6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of (1'S,3'R,3aR,5R,6aR)-1'-(hydroxymethyl)-1',3'-dimethyl-3-methylidenespiro[3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,2'-cyclopentane]-2-one?
The IUPAC name of (1'S,3'R,3aR,5R,6aR)-1'-(hydroxymethyl)-1',3'-dimethyl-3-methylidenespiro[3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,2'-cyclopentane]-2-one (CID 162939485) is (1'S,3'R,3aR,5R,6aR)-1'-(hydroxymethyl)-1',3'-dimethyl-3-methylidenespiro[3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,2'-cyclopentane]-2-one.
What is the SMILES notation for (1'S,3'R,3aR,5R,6aR)-1'-(hydroxymethyl)-1',3'-dimethyl-3-methylidenespiro[3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,2'-cyclopentane]-2-one?
The canonical SMILES for (1'S,3'R,3aR,5R,6aR)-1'-(hydroxymethyl)-1',3'-dimethyl-3-methylidenespiro[3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,2'-cyclopentane]-2-one is C=C1C(=O)O[C@@H]2C[C@]3(C[C@H]12)[C@H](C)CC[C@]3(C)CO.
What is the InChIKey of (1'S,3'R,3aR,5R,6aR)-1'-(hydroxymethyl)-1',3'-dimethyl-3-methylidenespiro[3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,2'-cyclopentane]-2-one?
The InChIKey is PXOQLQXFPNHKJW-LBEULSOHSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-4-5-14(3,8-16)15(9)6-11-10(2)13(17)18-12(11)7-15/h9,11-12,16H,2,4-8H2,1,3H3/t9-,11-,12-,14-,15-/m1/s1.
What are the key properties of (1'S,3'R,3aR,5R,6aR)-1'-(hydroxymethyl)-1',3'-dimethyl-3-methylidenespiro[3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,2'-cyclopentane]-2-one?
(1'S,3'R,3aR,5R,6aR)-1'-(hydroxymethyl)-1',3'-dimethyl-3-methylidenespiro[3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,2'-cyclopentane]-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3'R,3aR,5R,6aR)-1'-(hydroxymethyl)-1',3'-dimethyl-3-methylidenespiro[3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,2'-cyclopentane]-2-one is sourced from PubChem (CID 162939485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).