(1R,7aR)-7a-cyclopropyl-1-ethynyl-1-hydroxy-6-methoxy-2,3,6,7-tetrahydroinden-5-one

C15H18O3 — CID 88867131

IUPAC(1R,7aR)-7a-cyclopropyl-1-ethynyl-1-hydroxy-6-methoxy-2,3,6,7-tetrahydroinden-5-one
SMILESC#C[C@]1(O)CCC2=CC(=O)C(OC)C[C@@]21C1CC1
InChIInChI=1S/C15H18O3/c1-3-14(17)7-6-11-8-12(16)13(18-2)9-15(11,14)10-4-5-10/h1,8,10,13,17H,4-7,9H2,2H3/t13?,14-,15+/m0/s1
InChIKeySCJSJZLMDDEHKS-NOYMGPGASA-N
MW246.31 g/mol
LogP1.46
Rot. Bonds2

About (1R,7aR)-7a-cyclopropyl-1-ethynyl-1-hydroxy-6-methoxy-2,3,6,7-tetrahydroinden-5-one

(1R,7aR)-7a-cyclopropyl-1-ethynyl-1-hydroxy-6-methoxy-2,3,6,7-tetrahydroinden-5-one (PubChem CID 88867131) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1R,7aR)-7a-cyclopropyl-1-ethynyl-1-hydroxy-6-methoxy-2,3,6,7-tetrahydroinden-5-one.

Molecular Properties

Compound Name(1R,7aR)-7a-cyclopropyl-1-ethynyl-1-hydroxy-6-methoxy-2,3,6,7-tetrahydroinden-5-one
PubChem CID88867131
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1R,7aR)-7a-cyclopropyl-1-ethynyl-1-hydroxy-6-methoxy-2,3,6,7-tetrahydroinden-5-one
SMILESC#C[C@]1(O)CCC2=CC(=O)C(OC)C[C@@]21C1CC1
InChIInChI=1S/C15H18O3/c1-3-14(17)7-6-11-8-12(16)13(18-2)9-15(11,14)10-4-5-10/h1,8,10,13,17H,4-7,9H2,2H3/t13?,14-,15+/m0/s1
InChIKeySCJSJZLMDDEHKS-NOYMGPGASA-N
XLogP1.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7aR)-7a-cyclopropyl-1-ethynyl-1-hydroxy-6-methoxy-2,3,6,7-tetrahydroinden-5-one?
The IUPAC name of (1R,7aR)-7a-cyclopropyl-1-ethynyl-1-hydroxy-6-methoxy-2,3,6,7-tetrahydroinden-5-one (CID 88867131) is (1R,7aR)-7a-cyclopropyl-1-ethynyl-1-hydroxy-6-methoxy-2,3,6,7-tetrahydroinden-5-one.
What is the SMILES notation for (1R,7aR)-7a-cyclopropyl-1-ethynyl-1-hydroxy-6-methoxy-2,3,6,7-tetrahydroinden-5-one?
The canonical SMILES for (1R,7aR)-7a-cyclopropyl-1-ethynyl-1-hydroxy-6-methoxy-2,3,6,7-tetrahydroinden-5-one is C#C[C@]1(O)CCC2=CC(=O)C(OC)C[C@@]21C1CC1.
What is the InChIKey of (1R,7aR)-7a-cyclopropyl-1-ethynyl-1-hydroxy-6-methoxy-2,3,6,7-tetrahydroinden-5-one?
The InChIKey is SCJSJZLMDDEHKS-NOYMGPGASA-N. The full InChI is InChI=1S/C15H18O3/c1-3-14(17)7-6-11-8-12(16)13(18-2)9-15(11,14)10-4-5-10/h1,8,10,13,17H,4-7,9H2,2H3/t13?,14-,15+/m0/s1.
What are the key properties of (1R,7aR)-7a-cyclopropyl-1-ethynyl-1-hydroxy-6-methoxy-2,3,6,7-tetrahydroinden-5-one?
(1R,7aR)-7a-cyclopropyl-1-ethynyl-1-hydroxy-6-methoxy-2,3,6,7-tetrahydroinden-5-one has a molecular weight of 246.31 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aR)-7a-cyclopropyl-1-ethynyl-1-hydroxy-6-methoxy-2,3,6,7-tetrahydroinden-5-one is sourced from PubChem (CID 88867131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).