(3AS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole

C10H16BO2 — CID 20823713

IUPAC—
SMILESCC1(C)[C@@H]2C[C@H]3O[B]O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C10H16BO2/c1-9(2)6-4-7(9)10(3)8(5-6)12-11-13-10/h6-8H,4-5H2,1-3H3/t6-,7-,8+,10-/m0/s1
InChIKeyLWAMOOKWTDKVFQ-OORONAJNSA-N
MW179.05 g/mol
LogP1.76
Rot. Bonds

About (3AS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole

(3AS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole (PubChem CID 20823713) has the molecular formula C10H16BO2 and a molecular weight of 179.05 g/mol.

Molecular Properties

Compound Name(3AS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole
PubChem CID20823713
Molecular FormulaC10H16BO2
Molecular Weight179.05 g/mol
Exact Mass179.12
IUPAC Name—
SMILESCC1(C)[C@@H]2C[C@H]3O[B]O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C10H16BO2/c1-9(2)6-4-7(9)10(3)8(5-6)12-11-13-10/h6-8H,4-5H2,1-3H3/t6-,7-,8+,10-/m0/s1
InChIKeyLWAMOOKWTDKVFQ-OORONAJNSA-N
XLogP1.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.05
LogP ≤ 51.76
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 (3AS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole?
The IUPAC name of (3AS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole (CID 20823713) is not available.
What is the SMILES notation for (3AS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole?
The canonical SMILES for (3AS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole is CC1(C)[C@@H]2C[C@H]3O[B]O[C@@]3(C)[C@H]1C2.
What is the InChIKey of (3AS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole?
The InChIKey is LWAMOOKWTDKVFQ-OORONAJNSA-N. The full InChI is InChI=1S/C10H16BO2/c1-9(2)6-4-7(9)10(3)8(5-6)12-11-13-10/h6-8H,4-5H2,1-3H3/t6-,7-,8+,10-/m0/s1.
What are the key properties of (3AS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole?
(3AS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole has a molecular weight of 179.05 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3AS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole is sourced from PubChem (CID 20823713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).