(1S,2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-1,4-dimethylbicyclo[2.2.2]oct-5-en-2-ol

C18H26O — CID 10264509

IUPAC(1S,2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-1,4-dimethylbicyclo[2.2.2]oct-5-en-2-ol
SMILESC[C@]12C=C[C@](C)(CC1)[C@@](O)(C1=CC[C@@H]3CCC[C@H]13)C2
InChIInChI=1S/C18H26O/c1-16-8-10-17(2,11-9-16)18(19,12-16)15-7-6-13-4-3-5-14(13)15/h7-8,10,13-14,19H,3-6,9,11-12H2,1-2H3/t13-,14-,16-,17+,18-/m0/s1
InChIKeyZXIRRYIKZBEEDY-XWJBARJFSA-N
MW258.40 g/mol
LogP4.23
Rot. Bonds1

About (1S,2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-1,4-dimethylbicyclo[2.2.2]oct-5-en-2-ol

(1S,2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-1,4-dimethylbicyclo[2.2.2]oct-5-en-2-ol (PubChem CID 10264509) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is (1S,2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-1,4-dimethylbicyclo[2.2.2]oct-5-en-2-ol.

Molecular Properties

Compound Name(1S,2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-1,4-dimethylbicyclo[2.2.2]oct-5-en-2-ol
PubChem CID10264509
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name(1S,2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-1,4-dimethylbicyclo[2.2.2]oct-5-en-2-ol
SMILESC[C@]12C=C[C@](C)(CC1)[C@@](O)(C1=CC[C@@H]3CCC[C@H]13)C2
InChIInChI=1S/C18H26O/c1-16-8-10-17(2,11-9-16)18(19,12-16)15-7-6-13-4-3-5-14(13)15/h7-8,10,13-14,19H,3-6,9,11-12H2,1-2H3/t13-,14-,16-,17+,18-/m0/s1
InChIKeyZXIRRYIKZBEEDY-XWJBARJFSA-N
XLogP4.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-1,4-dimethylbicyclo[2.2.2]oct-5-en-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-1,4-dimethylbicyclo[2.2.2]oct-5-en-2-ol?
The IUPAC name of (1S,2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-1,4-dimethylbicyclo[2.2.2]oct-5-en-2-ol (CID 10264509) is (1S,2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-1,4-dimethylbicyclo[2.2.2]oct-5-en-2-ol.
What is the SMILES notation for (1S,2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-1,4-dimethylbicyclo[2.2.2]oct-5-en-2-ol?
The canonical SMILES for (1S,2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-1,4-dimethylbicyclo[2.2.2]oct-5-en-2-ol is C[C@]12C=C[C@](C)(CC1)[C@@](O)(C1=CC[C@@H]3CCC[C@H]13)C2.
What is the InChIKey of (1S,2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-1,4-dimethylbicyclo[2.2.2]oct-5-en-2-ol?
The InChIKey is ZXIRRYIKZBEEDY-XWJBARJFSA-N. The full InChI is InChI=1S/C18H26O/c1-16-8-10-17(2,11-9-16)18(19,12-16)15-7-6-13-4-3-5-14(13)15/h7-8,10,13-14,19H,3-6,9,11-12H2,1-2H3/t13-,14-,16-,17+,18-/m0/s1.
What are the key properties of (1S,2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-1,4-dimethylbicyclo[2.2.2]oct-5-en-2-ol?
(1S,2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-1,4-dimethylbicyclo[2.2.2]oct-5-en-2-ol has a molecular weight of 258.40 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-1,4-dimethylbicyclo[2.2.2]oct-5-en-2-ol is sourced from PubChem (CID 10264509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).