[(1'R,4S,4'aS,8'aS)-2-ethyl-3'-(hydroxymethyl)-4'a,8',8'-trimethylspiro[1,3,2-dioxaborolane-4,4'-5,6,7,8a-tetrahydro-1H-naphthalene]-1'-yl] acetate

C19H31BO5 — CID 14489298

IUPAC[(1'R,4S,4'aS,8'aS)-2-ethyl-3'-(hydroxymethyl)-4'a,8',8'-trimethylspiro[1,3,2-dioxaborolane-4,4'-5,6,7,8a-tetrahydro-1H-naphthalene]-1'-yl] acetate
SMILESCCB1OC[C@@]2(O1)C(CO)=C[C@@H](OC(C)=O)[C@H]1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C19H31BO5/c1-6-20-23-12-19(25-20)14(11-21)10-15(24-13(2)22)16-17(3,4)8-7-9-18(16,19)5/h10,15-16,21H,6-9,11-12H2,1-5H3/t15-,16+,18+,19-/m1/s1
InChIKeyIAVRGGJKXNKYKQ-KCITZHQASA-N
MW350.26 g/mol
LogP2.98
Rot. Bonds3

About [(1'R,4S,4'aS,8'aS)-2-ethyl-3'-(hydroxymethyl)-4'a,8',8'-trimethylspiro[1,3,2-dioxaborolane-4,4'-5,6,7,8a-tetrahydro-1H-naphthalene]-1'-yl] acetate

[(1'R,4S,4'aS,8'aS)-2-ethyl-3'-(hydroxymethyl)-4'a,8',8'-trimethylspiro[1,3,2-dioxaborolane-4,4'-5,6,7,8a-tetrahydro-1H-naphthalene]-1'-yl] acetate (PubChem CID 14489298) has the molecular formula C19H31BO5 and a molecular weight of 350.26 g/mol. Its IUPAC name is [(1'R,4S,4'aS,8'aS)-2-ethyl-3'-(hydroxymethyl)-4'a,8',8'-trimethylspiro[1,3,2-dioxaborolane-4,4'-5,6,7,8a-tetrahydro-1H-naphthalene]-1'-yl] acetate.

Molecular Properties

Compound Name[(1'R,4S,4'aS,8'aS)-2-ethyl-3'-(hydroxymethyl)-4'a,8',8'-trimethylspiro[1,3,2-dioxaborolane-4,4'-5,6,7,8a-tetrahydro-1H-naphthalene]-1'-yl] acetate
PubChem CID14489298
Molecular FormulaC19H31BO5
Molecular Weight350.26 g/mol
Exact Mass350.23
IUPAC Name[(1'R,4S,4'aS,8'aS)-2-ethyl-3'-(hydroxymethyl)-4'a,8',8'-trimethylspiro[1,3,2-dioxaborolane-4,4'-5,6,7,8a-tetrahydro-1H-naphthalene]-1'-yl] acetate
SMILESCCB1OC[C@@]2(O1)C(CO)=C[C@@H](OC(C)=O)[C@H]1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C19H31BO5/c1-6-20-23-12-19(25-20)14(11-21)10-15(24-13(2)22)16-17(3,4)8-7-9-18(16,19)5/h10,15-16,21H,6-9,11-12H2,1-5H3/t15-,16+,18+,19-/m1/s1
InChIKeyIAVRGGJKXNKYKQ-KCITZHQASA-N
XLogP2.98
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1'R,4S,4'aS,8'aS)-2-ethyl-3'-(hydroxymethyl)-4'a,8',8'-trimethylspiro[1,3,2-dioxaborolane-4,4'-5,6,7,8a-tetrahydro-1H-naphthalene]-1'-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1'R,4S,4'aS,8'aS)-2-ethyl-3'-(hydroxymethyl)-4'a,8',8'-trimethylspiro[1,3,2-dioxaborolane-4,4'-5,6,7,8a-tetrahydro-1H-naphthalene]-1'-yl] acetate?
The IUPAC name of [(1'R,4S,4'aS,8'aS)-2-ethyl-3'-(hydroxymethyl)-4'a,8',8'-trimethylspiro[1,3,2-dioxaborolane-4,4'-5,6,7,8a-tetrahydro-1H-naphthalene]-1'-yl] acetate (CID 14489298) is [(1'R,4S,4'aS,8'aS)-2-ethyl-3'-(hydroxymethyl)-4'a,8',8'-trimethylspiro[1,3,2-dioxaborolane-4,4'-5,6,7,8a-tetrahydro-1H-naphthalene]-1'-yl] acetate.
What is the SMILES notation for [(1'R,4S,4'aS,8'aS)-2-ethyl-3'-(hydroxymethyl)-4'a,8',8'-trimethylspiro[1,3,2-dioxaborolane-4,4'-5,6,7,8a-tetrahydro-1H-naphthalene]-1'-yl] acetate?
The canonical SMILES for [(1'R,4S,4'aS,8'aS)-2-ethyl-3'-(hydroxymethyl)-4'a,8',8'-trimethylspiro[1,3,2-dioxaborolane-4,4'-5,6,7,8a-tetrahydro-1H-naphthalene]-1'-yl] acetate is CCB1OC[C@@]2(O1)C(CO)=C[C@@H](OC(C)=O)[C@H]1C(C)(C)CCC[C@@]12C.
What is the InChIKey of [(1'R,4S,4'aS,8'aS)-2-ethyl-3'-(hydroxymethyl)-4'a,8',8'-trimethylspiro[1,3,2-dioxaborolane-4,4'-5,6,7,8a-tetrahydro-1H-naphthalene]-1'-yl] acetate?
The InChIKey is IAVRGGJKXNKYKQ-KCITZHQASA-N. The full InChI is InChI=1S/C19H31BO5/c1-6-20-23-12-19(25-20)14(11-21)10-15(24-13(2)22)16-17(3,4)8-7-9-18(16,19)5/h10,15-16,21H,6-9,11-12H2,1-5H3/t15-,16+,18+,19-/m1/s1.
What are the key properties of [(1'R,4S,4'aS,8'aS)-2-ethyl-3'-(hydroxymethyl)-4'a,8',8'-trimethylspiro[1,3,2-dioxaborolane-4,4'-5,6,7,8a-tetrahydro-1H-naphthalene]-1'-yl] acetate?
[(1'R,4S,4'aS,8'aS)-2-ethyl-3'-(hydroxymethyl)-4'a,8',8'-trimethylspiro[1,3,2-dioxaborolane-4,4'-5,6,7,8a-tetrahydro-1H-naphthalene]-1'-yl] acetate has a molecular weight of 350.26 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,4S,4'aS,8'aS)-2-ethyl-3'-(hydroxymethyl)-4'a,8',8'-trimethylspiro[1,3,2-dioxaborolane-4,4'-5,6,7,8a-tetrahydro-1H-naphthalene]-1'-yl] acetate is sourced from PubChem (CID 14489298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).