[(3S,4S)-4-(1,3,2-dioxaborinan-2-yl)-2,2-dimethylhex-5-en-3-yl]oxy-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane

C31H54B2O3 — CID 10323544

IUPAC[(3S,4S)-4-(1,3,2-dioxaborinan-2-yl)-2,2-dimethylhex-5-en-3-yl]oxy-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
SMILESC=C[C@H](B1OCCCO1)[C@H](OB([C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)C(C)(C)C
InChIInChI=1S/C31H54B2O3/c1-11-25(33-34-13-12-14-35-33)28(29(4,5)6)36-32(26-17-21-15-23(19(26)2)30(21,7)8)27-18-22-16-24(20(27)3)31(22,9)10/h11,19-28H,1,12-18H2,2-10H3/t19-,20-,21+,22+,23-,24-,25+,26-,27-,28+/m1/s1
InChIKeyAHULOSUCUYHAGG-XCGJTIDPSA-N
MW496.39 g/mol
LogP8.04
Rot. Bonds7

About [(3S,4S)-4-(1,3,2-dioxaborinan-2-yl)-2,2-dimethylhex-5-en-3-yl]oxy-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane

[(3S,4S)-4-(1,3,2-dioxaborinan-2-yl)-2,2-dimethylhex-5-en-3-yl]oxy-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane (PubChem CID 10323544) has the molecular formula C31H54B2O3 and a molecular weight of 496.39 g/mol. Its IUPAC name is [(3S,4S)-4-(1,3,2-dioxaborinan-2-yl)-2,2-dimethylhex-5-en-3-yl]oxy-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane.

Molecular Properties

Compound Name[(3S,4S)-4-(1,3,2-dioxaborinan-2-yl)-2,2-dimethylhex-5-en-3-yl]oxy-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
PubChem CID10323544
Molecular FormulaC31H54B2O3
Molecular Weight496.39 g/mol
Exact Mass496.43
IUPAC Name[(3S,4S)-4-(1,3,2-dioxaborinan-2-yl)-2,2-dimethylhex-5-en-3-yl]oxy-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
SMILESC=C[C@H](B1OCCCO1)[C@H](OB([C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)C(C)(C)C
InChIInChI=1S/C31H54B2O3/c1-11-25(33-34-13-12-14-35-33)28(29(4,5)6)36-32(26-17-21-15-23(19(26)2)30(21,7)8)27-18-22-16-24(20(27)3)31(22,9)10/h11,19-28H,1,12-18H2,2-10H3/t19-,20-,21+,22+,23-,24-,25+,26-,27-,28+/m1/s1
InChIKeyAHULOSUCUYHAGG-XCGJTIDPSA-N
XLogP8.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.39
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(1,3,2-dioxaborinan-2-yl)-2,2-dimethylhex-5-en-3-yl]oxy-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
The IUPAC name of [(3S,4S)-4-(1,3,2-dioxaborinan-2-yl)-2,2-dimethylhex-5-en-3-yl]oxy-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane (CID 10323544) is [(3S,4S)-4-(1,3,2-dioxaborinan-2-yl)-2,2-dimethylhex-5-en-3-yl]oxy-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane.
What is the SMILES notation for [(3S,4S)-4-(1,3,2-dioxaborinan-2-yl)-2,2-dimethylhex-5-en-3-yl]oxy-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
The canonical SMILES for [(3S,4S)-4-(1,3,2-dioxaborinan-2-yl)-2,2-dimethylhex-5-en-3-yl]oxy-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane is C=C[C@H](B1OCCCO1)[C@H](OB([C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)C(C)(C)C.
What is the InChIKey of [(3S,4S)-4-(1,3,2-dioxaborinan-2-yl)-2,2-dimethylhex-5-en-3-yl]oxy-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
The InChIKey is AHULOSUCUYHAGG-XCGJTIDPSA-N. The full InChI is InChI=1S/C31H54B2O3/c1-11-25(33-34-13-12-14-35-33)28(29(4,5)6)36-32(26-17-21-15-23(19(26)2)30(21,7)8)27-18-22-16-24(20(27)3)31(22,9)10/h11,19-28H,1,12-18H2,2-10H3/t19-,20-,21+,22+,23-,24-,25+,26-,27-,28+/m1/s1.
What are the key properties of [(3S,4S)-4-(1,3,2-dioxaborinan-2-yl)-2,2-dimethylhex-5-en-3-yl]oxy-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
[(3S,4S)-4-(1,3,2-dioxaborinan-2-yl)-2,2-dimethylhex-5-en-3-yl]oxy-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane has a molecular weight of 496.39 g/mol, XLogP of 8.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(1,3,2-dioxaborinan-2-yl)-2,2-dimethylhex-5-en-3-yl]oxy-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane is sourced from PubChem (CID 10323544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).