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

C15H24O — CID 91747415

IUPAC(3S,3aR,6S,7R,7aS)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]
SMILESCC1=C[C@@]2(CC1)[C@@H](C)CC[C@@H]1[C@H](C)CO[C@@H]12
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+/m1/s1
InChIKeyHEQABJJODXEQEX-SEBNEYGDSA-N
MW220.36 g/mol
LogP3.79
Rot. Bonds

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

(3S,3aR,6S,7R,7aS)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene] (PubChem CID 91747415) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (3S,3aR,6S,7R,7aS)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene].

Molecular Properties

Compound Name(3S,3aR,6S,7R,7aS)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]
PubChem CID91747415
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(3S,3aR,6S,7R,7aS)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]
SMILESCC1=C[C@@]2(CC1)[C@@H](C)CC[C@@H]1[C@H](C)CO[C@@H]12
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+/m1/s1
InChIKeyHEQABJJODXEQEX-SEBNEYGDSA-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'}

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

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Related Compounds

Gleenol
CID 6429080
[(3S,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol
CID 101461292
(5R,6S,9R,10S)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-ol
CID 11206830
Tramspiroin C
CID 139584038
(1R,2S,4S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
CID 162941184
3,6-Dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-ol
CID 14286039
(5S,6R,9S,10S)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-ol
CID 11622679
cis-Cadinene ether
CID 162969157
trans-Cadinene ether
CID 163190980
(3aS,5aR,9aR,9bS)-3a,9a-dimethyl-1,2,4,5,5a,6,9,9b-octahydrobenzo[e][1]benzofuran
CID 102394791
(5R,6S,9R,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-ol
CID 135019810
(1R,3S,4S,7S,8R,10S,11S,12S)-6,7,8,12-tetramethyl-13-oxatetracyclo[8.2.1.03,8.04,11]tridec-5-ene
CID 162974148

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,7R,7aS)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]?
The IUPAC name of (3S,3aR,6S,7R,7aS)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene] (CID 91747415) is (3S,3aR,6S,7R,7aS)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene].
What is the SMILES notation for (3S,3aR,6S,7R,7aS)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]?
The canonical SMILES for (3S,3aR,6S,7R,7aS)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene] is CC1=C[C@@]2(CC1)[C@@H](C)CC[C@@H]1[C@H](C)CO[C@@H]12.
What is the InChIKey of (3S,3aR,6S,7R,7aS)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]?
The InChIKey is HEQABJJODXEQEX-SEBNEYGDSA-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+/m1/s1.
What are the key properties of (3S,3aR,6S,7R,7aS)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]?
(3S,3aR,6S,7R,7aS)-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 (3S,3aR,6S,7R,7aS)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene] is sourced from PubChem (CID 91747415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).