(6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane

C17H25BO5 — CID 99866428

IUPAC(6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane
SMILESCOc1ccc(B2O[C@@H](C)CC(C)(C)O2)cc1C1OCCCO1
InChIInChI=1S/C17H25BO5/c1-12-11-17(2,3)23-18(22-12)13-6-7-15(19-4)14(10-13)16-20-8-5-9-21-16/h6-7,10,12,16H,5,8-9,11H2,1-4H3/t12-/m0/s1
InChIKeyFFADJNBJZLMIQB-LBPRGKRZSA-N
MW320.19 g/mol
LogP2.43
Rot. Bonds3

About (6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane

(6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane (PubChem CID 99866428) has the molecular formula C17H25BO5 and a molecular weight of 320.19 g/mol. Its IUPAC name is (6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name(6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane
PubChem CID99866428
Molecular FormulaC17H25BO5
Molecular Weight320.19 g/mol
Exact Mass320.18
IUPAC Name(6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane
SMILESCOc1ccc(B2O[C@@H](C)CC(C)(C)O2)cc1C1OCCCO1
InChIInChI=1S/C17H25BO5/c1-12-11-17(2,3)23-18(22-12)13-6-7-15(19-4)14(10-13)16-20-8-5-9-21-16/h6-7,10,12,16H,5,8-9,11H2,1-4H3/t12-/m0/s1
InChIKeyFFADJNBJZLMIQB-LBPRGKRZSA-N
XLogP2.43
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane 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 (6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane?
The IUPAC name of (6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane (CID 99866428) is (6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for (6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane?
The canonical SMILES for (6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane is COc1ccc(B2O[C@@H](C)CC(C)(C)O2)cc1C1OCCCO1.
What is the InChIKey of (6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane?
The InChIKey is FFADJNBJZLMIQB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25BO5/c1-12-11-17(2,3)23-18(22-12)13-6-7-15(19-4)14(10-13)16-20-8-5-9-21-16/h6-7,10,12,16H,5,8-9,11H2,1-4H3/t12-/m0/s1.
What are the key properties of (6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane?
(6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane has a molecular weight of 320.19 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 99866428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).