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

C14H25BO2 — CID 135055562

IUPAC(4S)-4-ethyl-2-[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane
SMILESCC[C@H]1COB([C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)O1
InChIInChI=1S/C14H25BO2/c1-5-11-8-16-15(17-11)13-7-10-6-12(9(13)2)14(10,3)4/h9-13H,5-8H2,1-4H3/t9-,10-,11-,12-,13-/m0/s1
InChIKeyHLLCHKCSPXTDNI-VLJOUNFMSA-N
MW236.16 g/mol
LogP3.37
Rot. Bonds2

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

(4S)-4-ethyl-2-[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane (PubChem CID 135055562) has the molecular formula C14H25BO2 and a molecular weight of 236.16 g/mol. Its IUPAC name is (4S)-4-ethyl-2-[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(4S)-4-ethyl-2-[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane
PubChem CID135055562
Molecular FormulaC14H25BO2
Molecular Weight236.16 g/mol
Exact Mass236.19
IUPAC Name(4S)-4-ethyl-2-[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane
SMILESCC[C@H]1COB([C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)O1
InChIInChI=1S/C14H25BO2/c1-5-11-8-16-15(17-11)13-7-10-6-12(9(13)2)14(10,3)4/h9-13H,5-8H2,1-4H3/t9-,10-,11-,12-,13-/m0/s1
InChIKeyHLLCHKCSPXTDNI-VLJOUNFMSA-N
XLogP3.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.16
LogP ≤ 53.37
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

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
2-cyclohexyl-4-ethyl-1,3,2-dioxaborolane
CID 140774722
(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
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
[(1R,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanamine
CID 124915343
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788
(1R,5R)-2,6,6-trimethyl-3-[[(1R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methyl]bicyclo[3.1.1]heptane
CID 158391246
ethane;methane;bis(2,3,6,6-tetramethylbicyclo[3.1.1]heptane);yttrium
CID 157116099
2,4-diethyl-2-methyl-1,3-dioxolane
CID 59435311
(1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane
CID 57070071
(1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane
CID 59271954
(1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine
CID 168776225

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-2-[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane?
The IUPAC name of (4S)-4-ethyl-2-[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane (CID 135055562) is (4S)-4-ethyl-2-[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane.
What is the SMILES notation for (4S)-4-ethyl-2-[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane?
The canonical SMILES for (4S)-4-ethyl-2-[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane is CC[C@H]1COB([C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)O1.
What is the InChIKey of (4S)-4-ethyl-2-[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane?
The InChIKey is HLLCHKCSPXTDNI-VLJOUNFMSA-N. The full InChI is InChI=1S/C14H25BO2/c1-5-11-8-16-15(17-11)13-7-10-6-12(9(13)2)14(10,3)4/h9-13H,5-8H2,1-4H3/t9-,10-,11-,12-,13-/m0/s1.
What are the key properties of (4S)-4-ethyl-2-[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane?
(4S)-4-ethyl-2-[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane has a molecular weight of 236.16 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-2-[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 135055562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).