(3R,6R,7S)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]

C15H24O — CID 6428361

IUPAC(3R,6R,7S)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]
SMILESCC1=C[C@@]2(CC1)C1OC[C@H](C)C1CC[C@H]2C
InChIInChI=1S/C15H24O/c1-10-6-7-15(8-10)12(3)4-5-13-11(2)9-16-14(13)15/h8,11-14H,4-7,9H2,1-3H3/t11-,12+,13?,14?,15+/m0/s1
InChIKeyHEQABJJODXEQEX-FKQQDJLNSA-N
MW220.36 g/mol
LogP3.79
Rot. Bonds

About (3R,6R,7S)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]

(3R,6R,7S)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene] (PubChem CID 6428361) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (3R,6R,7S)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene].

Molecular Properties

Compound Name(3R,6R,7S)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]
PubChem CID6428361
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(3R,6R,7S)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]
SMILESCC1=C[C@@]2(CC1)C1OC[C@H](C)C1CC[C@H]2C
InChIInChI=1S/C15H24O/c1-10-6-7-15(8-10)12(3)4-5-13-11(2)9-16-14(13)15/h8,11-14H,4-7,9H2,1-3H3/t11-,12+,13?,14?,15+/m0/s1
InChIKeyHEQABJJODXEQEX-FKQQDJLNSA-N
XLogP3.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3R,6R,7S)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]?
The IUPAC name of (3R,6R,7S)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene] (CID 6428361) is (3R,6R,7S)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene].
What is the SMILES notation for (3R,6R,7S)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]?
The canonical SMILES for (3R,6R,7S)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene] is CC1=C[C@@]2(CC1)C1OC[C@H](C)C1CC[C@H]2C.
What is the InChIKey of (3R,6R,7S)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]?
The InChIKey is HEQABJJODXEQEX-FKQQDJLNSA-N. The full InChI is InChI=1S/C15H24O/c1-10-6-7-15(8-10)12(3)4-5-13-11(2)9-16-14(13)15/h8,11-14H,4-7,9H2,1-3H3/t11-,12+,13?,14?,15+/m0/s1.
What are the key properties of (3R,6R,7S)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]?
(3R,6R,7S)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene] has a molecular weight of 220.36 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7S)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene] is sourced from PubChem (CID 6428361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).