(1S,2R,4S)-1,4-dimethyl-2-[(5S)-5-propan-2-ylcyclopenten-1-yl]bicyclo[2.2.2]oct-5-en-2-ol

C18H28O — CID 10467805

IUPAC(1S,2R,4S)-1,4-dimethyl-2-[(5S)-5-propan-2-ylcyclopenten-1-yl]bicyclo[2.2.2]oct-5-en-2-ol
SMILESCC(C)[C@@H]1CCC=C1[C@@]1(O)C[C@@]2(C)C=C[C@]1(C)CC2
InChIInChI=1S/C18H28O/c1-13(2)14-6-5-7-15(14)18(19)12-16(3)8-10-17(18,4)11-9-16/h7-8,10,13-14,19H,5-6,9,11-12H2,1-4H3/t14-,16-,17+,18-/m0/s1
InChIKeyLEDWYUQTCHQTLS-OWLYRPNTSA-N
MW260.42 g/mol
LogP4.48
Rot. Bonds2

About (1S,2R,4S)-1,4-dimethyl-2-[(5S)-5-propan-2-ylcyclopenten-1-yl]bicyclo[2.2.2]oct-5-en-2-ol

(1S,2R,4S)-1,4-dimethyl-2-[(5S)-5-propan-2-ylcyclopenten-1-yl]bicyclo[2.2.2]oct-5-en-2-ol (PubChem CID 10467805) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is (1S,2R,4S)-1,4-dimethyl-2-[(5S)-5-propan-2-ylcyclopenten-1-yl]bicyclo[2.2.2]oct-5-en-2-ol.

Molecular Properties

Compound Name(1S,2R,4S)-1,4-dimethyl-2-[(5S)-5-propan-2-ylcyclopenten-1-yl]bicyclo[2.2.2]oct-5-en-2-ol
PubChem CID10467805
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name(1S,2R,4S)-1,4-dimethyl-2-[(5S)-5-propan-2-ylcyclopenten-1-yl]bicyclo[2.2.2]oct-5-en-2-ol
SMILESCC(C)[C@@H]1CCC=C1[C@@]1(O)C[C@@]2(C)C=C[C@]1(C)CC2
InChIInChI=1S/C18H28O/c1-13(2)14-6-5-7-15(14)18(19)12-16(3)8-10-17(18,4)11-9-16/h7-8,10,13-14,19H,5-6,9,11-12H2,1-4H3/t14-,16-,17+,18-/m0/s1
InChIKeyLEDWYUQTCHQTLS-OWLYRPNTSA-N
XLogP4.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
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 (1S,2R,4S)-1,4-dimethyl-2-[(5S)-5-propan-2-ylcyclopenten-1-yl]bicyclo[2.2.2]oct-5-en-2-ol?
The IUPAC name of (1S,2R,4S)-1,4-dimethyl-2-[(5S)-5-propan-2-ylcyclopenten-1-yl]bicyclo[2.2.2]oct-5-en-2-ol (CID 10467805) is (1S,2R,4S)-1,4-dimethyl-2-[(5S)-5-propan-2-ylcyclopenten-1-yl]bicyclo[2.2.2]oct-5-en-2-ol.
What is the SMILES notation for (1S,2R,4S)-1,4-dimethyl-2-[(5S)-5-propan-2-ylcyclopenten-1-yl]bicyclo[2.2.2]oct-5-en-2-ol?
The canonical SMILES for (1S,2R,4S)-1,4-dimethyl-2-[(5S)-5-propan-2-ylcyclopenten-1-yl]bicyclo[2.2.2]oct-5-en-2-ol is CC(C)[C@@H]1CCC=C1[C@@]1(O)C[C@@]2(C)C=C[C@]1(C)CC2.
What is the InChIKey of (1S,2R,4S)-1,4-dimethyl-2-[(5S)-5-propan-2-ylcyclopenten-1-yl]bicyclo[2.2.2]oct-5-en-2-ol?
The InChIKey is LEDWYUQTCHQTLS-OWLYRPNTSA-N. The full InChI is InChI=1S/C18H28O/c1-13(2)14-6-5-7-15(14)18(19)12-16(3)8-10-17(18,4)11-9-16/h7-8,10,13-14,19H,5-6,9,11-12H2,1-4H3/t14-,16-,17+,18-/m0/s1.
What are the key properties of (1S,2R,4S)-1,4-dimethyl-2-[(5S)-5-propan-2-ylcyclopenten-1-yl]bicyclo[2.2.2]oct-5-en-2-ol?
(1S,2R,4S)-1,4-dimethyl-2-[(5S)-5-propan-2-ylcyclopenten-1-yl]bicyclo[2.2.2]oct-5-en-2-ol has a molecular weight of 260.42 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-1,4-dimethyl-2-[(5S)-5-propan-2-ylcyclopenten-1-yl]bicyclo[2.2.2]oct-5-en-2-ol is sourced from PubChem (CID 10467805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).