(1'R,3S,3aR,6S,7R,7aS)-2',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,4'-cyclopent-2-ene]-1'-ol

C15H24O2 — CID 139584038

IUPAC(1'R,3S,3aR,6S,7R,7aS)-2',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,4'-cyclopent-2-ene]-1'-ol
SMILESCC1=C[C@@]2(C[C@H]1O)[C@@H](C)CC[C@@H]1[C@H](C)CO[C@@H]12
InChIInChI=1S/C15H24O2/c1-9-6-15(7-13(9)16)11(3)4-5-12-10(2)8-17-14(12)15/h6,10-14,16H,4-5,7-8H2,1-3H3/t10-,11+,12-,13-,14+,15-/m1/s1
InChIKeyIAEABCWVVYXBSR-ZAQNNHEOSA-N
MW236.35 g/mol
LogP2.76
Rot. Bonds

About (1'R,3S,3aR,6S,7R,7aS)-2',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,4'-cyclopent-2-ene]-1'-ol

(1'R,3S,3aR,6S,7R,7aS)-2',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,4'-cyclopent-2-ene]-1'-ol (PubChem CID 139584038) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1'R,3S,3aR,6S,7R,7aS)-2',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,4'-cyclopent-2-ene]-1'-ol.

Molecular Properties

Compound Name(1'R,3S,3aR,6S,7R,7aS)-2',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,4'-cyclopent-2-ene]-1'-ol
PubChem CID139584038
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1'R,3S,3aR,6S,7R,7aS)-2',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,4'-cyclopent-2-ene]-1'-ol
SMILESCC1=C[C@@]2(C[C@H]1O)[C@@H](C)CC[C@@H]1[C@H](C)CO[C@@H]12
InChIInChI=1S/C15H24O2/c1-9-6-15(7-13(9)16)11(3)4-5-12-10(2)8-17-14(12)15/h6,10-14,16H,4-5,7-8H2,1-3H3/t10-,11+,12-,13-,14+,15-/m1/s1
InChIKeyIAEABCWVVYXBSR-ZAQNNHEOSA-N
XLogP2.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1'R,3S,3aR,6S,7R,7aS)-2',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,4'-cyclopent-2-ene]-1'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,3S,3aR,6S,7R,7aS)-2',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,4'-cyclopent-2-ene]-1'-ol?
The IUPAC name of (1'R,3S,3aR,6S,7R,7aS)-2',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,4'-cyclopent-2-ene]-1'-ol (CID 139584038) is (1'R,3S,3aR,6S,7R,7aS)-2',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,4'-cyclopent-2-ene]-1'-ol.
What is the SMILES notation for (1'R,3S,3aR,6S,7R,7aS)-2',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,4'-cyclopent-2-ene]-1'-ol?
The canonical SMILES for (1'R,3S,3aR,6S,7R,7aS)-2',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,4'-cyclopent-2-ene]-1'-ol is CC1=C[C@@]2(C[C@H]1O)[C@@H](C)CC[C@@H]1[C@H](C)CO[C@@H]12.
What is the InChIKey of (1'R,3S,3aR,6S,7R,7aS)-2',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,4'-cyclopent-2-ene]-1'-ol?
The InChIKey is IAEABCWVVYXBSR-ZAQNNHEOSA-N. The full InChI is InChI=1S/C15H24O2/c1-9-6-15(7-13(9)16)11(3)4-5-12-10(2)8-17-14(12)15/h6,10-14,16H,4-5,7-8H2,1-3H3/t10-,11+,12-,13-,14+,15-/m1/s1.
What are the key properties of (1'R,3S,3aR,6S,7R,7aS)-2',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,4'-cyclopent-2-ene]-1'-ol?
(1'R,3S,3aR,6S,7R,7aS)-2',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,4'-cyclopent-2-ene]-1'-ol has a molecular weight of 236.35 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3S,3aR,6S,7R,7aS)-2',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,4'-cyclopent-2-ene]-1'-ol is sourced from PubChem (CID 139584038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).