(4S,6S)-4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane

C8H17BO2 — CID 71411168

IUPAC(4S,6S)-4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane
SMILESCC(C)B1O[C@@H](C)C[C@H](C)O1
InChIInChI=1S/C8H17BO2/c1-6(2)9-10-7(3)5-8(4)11-9/h6-8H,5H2,1-4H3/t7-,8-/m0/s1
InChIKeyZVNUEIJUBFMMJA-YUMQZZPRSA-N
MW156.03 g/mol
LogP2.10
Rot. Bonds1

About (4S,6S)-4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane

(4S,6S)-4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane (PubChem CID 71411168) has the molecular formula C8H17BO2 and a molecular weight of 156.03 g/mol. Its IUPAC name is (4S,6S)-4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name(4S,6S)-4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane
PubChem CID71411168
Molecular FormulaC8H17BO2
Molecular Weight156.03 g/mol
Exact Mass156.13
IUPAC Name(4S,6S)-4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane
SMILESCC(C)B1O[C@@H](C)C[C@H](C)O1
InChIInChI=1S/C8H17BO2/c1-6(2)9-10-7(3)5-8(4)11-9/h6-8H,5H2,1-4H3/t7-,8-/m0/s1
InChIKeyZVNUEIJUBFMMJA-YUMQZZPRSA-N
XLogP2.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.03
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3,2-Dioxaborinane, 2-ethyl-4-methyl-
CID 574715
(4S,5R)-4,5-Dimethyl-2-(propan-2-yl)-1,3,2-dioxaborinane
CID 21609350
4-Methyl-1,3,2-dioxaborinane
CID 15329076
2,4-Dimethyl-1,3,2-dioxaborinane
CID 23572285
2,4,6-Trimethyl-1,3,2-dioxaborinane
CID 68045810
1,3,2-Dioxaborinane, 2-(pentyloxy)-
CID 575438
1,3,2-Dioxaborinane, 2-butoxy-4-methyl-
CID 582093
2-Isopropyl-4,5-dimethyl-1,3,2-dioxaborinane
CID 13140009
5-Ethyl-2-isopropyl-4-methyl-1,3,2-dioxa-borinane
CID 13172776
2-Isobutyl-4,5-dimethyl-1,3,2-dioxaborinane
CID 15312442
(2-Ethyl-1,3,2-dioxaborinan-4-yl)methyl diethylborinate
CID 535187
2-Propyl-1,3,2-dioxaborinan-5-yl dipropylborinate
CID 581619

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane?
The IUPAC name of (4S,6S)-4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane (CID 71411168) is (4S,6S)-4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane.
What is the SMILES notation for (4S,6S)-4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane?
The canonical SMILES for (4S,6S)-4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane is CC(C)B1O[C@@H](C)C[C@H](C)O1.
What is the InChIKey of (4S,6S)-4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane?
The InChIKey is ZVNUEIJUBFMMJA-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H17BO2/c1-6(2)9-10-7(3)5-8(4)11-9/h6-8H,5H2,1-4H3/t7-,8-/m0/s1.
What are the key properties of (4S,6S)-4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane?
(4S,6S)-4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane has a molecular weight of 156.03 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane is sourced from PubChem (CID 71411168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).