(1S,2S,6R)-4,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C10H17BO2 — CID 90361912

IUPAC(1S,2S,6R)-4,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCB1O[C@H]2[C@H]3CC(C[C@H]2O1)C3(C)C
InChIInChI=1S/C10H17BO2/c1-10(2)6-4-7(10)9-8(5-6)12-11(3)13-9/h6-9H,4-5H2,1-3H3/t6?,7-,8-,9+/m1/s1
InChIKeyWIMPSHHQPLQBII-GXIMGVEYSA-N
MW180.06 g/mol
LogP1.95
Rot. Bonds

About (1S,2S,6R)-4,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

(1S,2S,6R)-4,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 90361912) has the molecular formula C10H17BO2 and a molecular weight of 180.06 g/mol. Its IUPAC name is (1S,2S,6R)-4,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(1S,2S,6R)-4,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID90361912
Molecular FormulaC10H17BO2
Molecular Weight180.06 g/mol
Exact Mass180.13
IUPAC Name(1S,2S,6R)-4,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCB1O[C@H]2[C@H]3CC(C[C@H]2O1)C3(C)C
InChIInChI=1S/C10H17BO2/c1-10(2)6-4-7(10)9-8(5-6)12-11(3)13-9/h6-9H,4-5H2,1-3H3/t6?,7-,8-,9+/m1/s1
InChIKeyWIMPSHHQPLQBII-GXIMGVEYSA-N
XLogP1.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.06
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R)-4,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (1S,2S,6R)-4,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 90361912) is (1S,2S,6R)-4,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (1S,2S,6R)-4,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (1S,2S,6R)-4,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is CB1O[C@H]2[C@H]3CC(C[C@H]2O1)C3(C)C.
What is the InChIKey of (1S,2S,6R)-4,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is WIMPSHHQPLQBII-GXIMGVEYSA-N. The full InChI is InChI=1S/C10H17BO2/c1-10(2)6-4-7(10)9-8(5-6)12-11(3)13-9/h6-9H,4-5H2,1-3H3/t6?,7-,8-,9+/m1/s1.
What are the key properties of (1S,2S,6R)-4,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(1S,2S,6R)-4,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 180.06 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R)-4,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 90361912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).