4-methyl-5-phenyl-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane

C19H27BO2 — CID 102067404

IUPAC4-methyl-5-phenyl-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane
SMILESCC1OB([C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)OC1c1ccccc1
InChIInChI=1S/C19H27BO2/c1-12-16-10-15(19(16,3)4)11-17(12)20-21-13(2)18(22-20)14-8-6-5-7-9-14/h5-9,12-13,15-18H,10-11H2,1-4H3/t12-,13?,15+,16-,17-,18?/m1/s1
InChIKeyLDAPYZFXXSNKBS-ONGGNSLKSA-N
MW298.24 g/mol
LogP4.72
Rot. Bonds2

About 4-methyl-5-phenyl-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane

4-methyl-5-phenyl-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane (PubChem CID 102067404) has the molecular formula C19H27BO2 and a molecular weight of 298.24 g/mol. Its IUPAC name is 4-methyl-5-phenyl-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-methyl-5-phenyl-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane
PubChem CID102067404
Molecular FormulaC19H27BO2
Molecular Weight298.24 g/mol
Exact Mass298.21
IUPAC Name4-methyl-5-phenyl-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane
SMILESCC1OB([C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)OC1c1ccccc1
InChIInChI=1S/C19H27BO2/c1-12-16-10-15(19(16,3)4)11-17(12)20-21-13(2)18(22-20)14-8-6-5-7-9-14/h5-9,12-13,15-18H,10-11H2,1-4H3/t12-,13?,15+,16-,17-,18?/m1/s1
InChIKeyLDAPYZFXXSNKBS-ONGGNSLKSA-N
XLogP4.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-5-phenyl-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

(4S)-4-ethyl-2-[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane
CID 135055562
(1S,2S,3R,5R)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane
CID 10988075
N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide
CID 1230918
6-methyl-2-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-7,8-dihydro-5H-[1,3,2]dioxaborolo[4,5-g]isoquinoline
CID 53342214
(2R,3S)-2-methyl-3-phenyloxirane
CID 6452030
(2R)-2-methyl-3-phenyloxirane
CID 12040001
(2,2,4-trimethyl-3-phenylcyclobutyl)benzene
CID 175871600
(2S)-2,5-dimethyl-3-phenyloxolane
CID 59883452
(1S,2S,3S,5R)-2,6,6-trimethyl-N-(3-phenylpropyl)bicyclo[3.1.1]heptan-3-amine
CID 141314175
2-[(E)-2-phenylethenyl]-6-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 99768891
CID 134904131
CID 134904131
(6S)-6-[4-(1,3-dioxan-2-yl)butyl]-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxaborinane
CID 10428709

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-phenyl-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane?
The IUPAC name of 4-methyl-5-phenyl-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane (CID 102067404) is 4-methyl-5-phenyl-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4-methyl-5-phenyl-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4-methyl-5-phenyl-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane is CC1OB([C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)OC1c1ccccc1.
What is the InChIKey of 4-methyl-5-phenyl-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane?
The InChIKey is LDAPYZFXXSNKBS-ONGGNSLKSA-N. The full InChI is InChI=1S/C19H27BO2/c1-12-16-10-15(19(16,3)4)11-17(12)20-21-13(2)18(22-20)14-8-6-5-7-9-14/h5-9,12-13,15-18H,10-11H2,1-4H3/t12-,13?,15+,16-,17-,18?/m1/s1.
What are the key properties of 4-methyl-5-phenyl-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane?
4-methyl-5-phenyl-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane has a molecular weight of 298.24 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-phenyl-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 102067404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).