(3aS)-1-methyl-3,3-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]oxaborole

C19H21BO — CID 58662964

IUPAC(3aS)-1-methyl-3,3-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]oxaborole
SMILESCB1OC(c2ccccc2)(c2ccccc2)[C@H]2CCCC12
InChIInChI=1S/C19H21BO/c1-20-18-14-8-13-17(18)19(21-20,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17-18H,8,13-14H2,1H3/t17-,18?/m0/s1
InChIKeyHAOUCCGFCBKZRY-ZENAZSQFSA-N
MW276.19 g/mol
LogP4.75
Rot. Bonds2

About (3aS)-1-methyl-3,3-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]oxaborole

(3aS)-1-methyl-3,3-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]oxaborole (PubChem CID 58662964) has the molecular formula C19H21BO and a molecular weight of 276.19 g/mol. Its IUPAC name is (3aS)-1-methyl-3,3-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]oxaborole.

Molecular Properties

Compound Name(3aS)-1-methyl-3,3-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]oxaborole
PubChem CID58662964
Molecular FormulaC19H21BO
Molecular Weight276.19 g/mol
Exact Mass276.17
IUPAC Name(3aS)-1-methyl-3,3-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]oxaborole
SMILESCB1OC(c2ccccc2)(c2ccccc2)[C@H]2CCCC12
InChIInChI=1S/C19H21BO/c1-20-18-14-8-13-17(18)19(21-20,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17-18H,8,13-14H2,1H3/t17-,18?/m0/s1
InChIKeyHAOUCCGFCBKZRY-ZENAZSQFSA-N
XLogP4.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS)-1-methyl-3,3-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]oxaborole with MolForge

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

Launch Full Analysis

Related Compounds

(1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane
CID 101105707
tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole borane
CID 18173722
(5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane
CID 54565321
(3aR)-1-methyl-3,3,6-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 68925330
(1R,5R)-6-phenylbicyclo[3.2.0]heptan-6-ol
CID 135044945
(7R,9S)-2,8-diphenyl-2,8-diboratricyclo[7.3.0.03,7]dodecane
CID 140958135
(5aS,8aR,8bS)-2-methyl-5,8b-diphenyl-3,5a,6,7,8,8a-hexahydro-2H-pentaleno[1,2-b][1,4]dioxine
CID 102386619
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
(4R)-4-cyclohexyl-2,5,5-triphenyl-1,3,2-oxazaborolidine
CID 59883196
(3aR,7S)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium
CID 134941356
(3aS)-1-(2,6-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 101174986
4-methyl-6-phenyl-3,14-dioxa-2-boratricyclo[5.3.3.12,6]tetradec-4-ene
CID 100936941

Frequently Asked Questions

What is the IUPAC name of (3aS)-1-methyl-3,3-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]oxaborole?
The IUPAC name of (3aS)-1-methyl-3,3-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]oxaborole (CID 58662964) is (3aS)-1-methyl-3,3-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]oxaborole.
What is the SMILES notation for (3aS)-1-methyl-3,3-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]oxaborole?
The canonical SMILES for (3aS)-1-methyl-3,3-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]oxaborole is CB1OC(c2ccccc2)(c2ccccc2)[C@H]2CCCC12.
What is the InChIKey of (3aS)-1-methyl-3,3-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]oxaborole?
The InChIKey is HAOUCCGFCBKZRY-ZENAZSQFSA-N. The full InChI is InChI=1S/C19H21BO/c1-20-18-14-8-13-17(18)19(21-20,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17-18H,8,13-14H2,1H3/t17-,18?/m0/s1.
What are the key properties of (3aS)-1-methyl-3,3-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]oxaborole?
(3aS)-1-methyl-3,3-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]oxaborole has a molecular weight of 276.19 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1-methyl-3,3-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]oxaborole is sourced from PubChem (CID 58662964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).