(1R,2R,3R,4R,6R)-3-ethynyl-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-ol

C18H26O2 — CID 121283174

IUPAC(1R,2R,3R,4R,6R)-3-ethynyl-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
SMILESC#C[C@]1(O)[C@@H]([C@H](O)[C@H](C)C=C=C)[C@H]2[C@@H](C[C@H]1C)C2(C)C
InChIInChI=1S/C18H26O2/c1-7-9-11(3)16(19)15-14-13(17(14,5)6)10-12(4)18(15,20)8-2/h2,9,11-16,19-20H,1,10H2,3-6H3/t11-,12-,13-,14-,15-,16-,18-/m1/s1
InChIKeyDNPPKZVIYJVKLH-QZNQKGLUSA-N
MW274.40 g/mol
LogP2.62
Rot. Bonds3

About (1R,2R,3R,4R,6R)-3-ethynyl-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-ol

(1R,2R,3R,4R,6R)-3-ethynyl-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-ol (PubChem CID 121283174) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (1R,2R,3R,4R,6R)-3-ethynyl-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-ol.

Molecular Properties

Compound Name(1R,2R,3R,4R,6R)-3-ethynyl-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
PubChem CID121283174
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(1R,2R,3R,4R,6R)-3-ethynyl-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
SMILESC#C[C@]1(O)[C@@H]([C@H](O)[C@H](C)C=C=C)[C@H]2[C@@H](C[C@H]1C)C2(C)C
InChIInChI=1S/C18H26O2/c1-7-9-11(3)16(19)15-14-13(17(14,5)6)10-12(4)18(15,20)8-2/h2,9,11-16,19-20H,1,10H2,3-6H3/t11-,12-,13-,14-,15-,16-,18-/m1/s1
InChIKeyDNPPKZVIYJVKLH-QZNQKGLUSA-N
XLogP2.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4R,6R)-3-ethynyl-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R,6R)-3-ethynyl-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-ol?
The IUPAC name of (1R,2R,3R,4R,6R)-3-ethynyl-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-ol (CID 121283174) is (1R,2R,3R,4R,6R)-3-ethynyl-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-ol.
What is the SMILES notation for (1R,2R,3R,4R,6R)-3-ethynyl-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-ol?
The canonical SMILES for (1R,2R,3R,4R,6R)-3-ethynyl-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-ol is C#C[C@]1(O)[C@@H]([C@H](O)[C@H](C)C=C=C)[C@H]2[C@@H](C[C@H]1C)C2(C)C.
What is the InChIKey of (1R,2R,3R,4R,6R)-3-ethynyl-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-ol?
The InChIKey is DNPPKZVIYJVKLH-QZNQKGLUSA-N. The full InChI is InChI=1S/C18H26O2/c1-7-9-11(3)16(19)15-14-13(17(14,5)6)10-12(4)18(15,20)8-2/h2,9,11-16,19-20H,1,10H2,3-6H3/t11-,12-,13-,14-,15-,16-,18-/m1/s1.
What are the key properties of (1R,2R,3R,4R,6R)-3-ethynyl-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-ol?
(1R,2R,3R,4R,6R)-3-ethynyl-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-ol has a molecular weight of 274.40 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R,6R)-3-ethynyl-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 121283174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).