2-bromo-1-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]octan-3-ol

C24H36BBrO3 — CID 10885076

IUPAC2-bromo-1-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]octan-3-ol
SMILESCCCCCC(O)C(Br)Cc1ccccc1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C24H36BBrO3/c1-5-6-7-12-20(27)19(26)13-16-10-8-9-11-18(16)25-28-22-15-17-14-21(23(17,2)3)24(22,4)29-25/h8-11,17,19-22,27H,5-7,12-15H2,1-4H3/t17-,19?,20?,21-,22+,24-/m0/s1
InChIKeyPTAKMAZWXVDQIA-DFSBTGPOSA-N
MW463.27 g/mol
LogP4.87
Rot. Bonds8

About 2-bromo-1-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]octan-3-ol

2-bromo-1-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]octan-3-ol (PubChem CID 10885076) has the molecular formula C24H36BBrO3 and a molecular weight of 463.27 g/mol. Its IUPAC name is 2-bromo-1-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]octan-3-ol.

Molecular Properties

Compound Name2-bromo-1-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]octan-3-ol
PubChem CID10885076
Molecular FormulaC24H36BBrO3
Molecular Weight463.27 g/mol
Exact Mass462.19
IUPAC Name2-bromo-1-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]octan-3-ol
SMILESCCCCCC(O)C(Br)Cc1ccccc1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C24H36BBrO3/c1-5-6-7-12-20(27)19(26)13-16-10-8-9-11-18(16)25-28-22-15-17-14-21(23(17,2)3)24(22,4)29-25/h8-11,17,19-22,27H,5-7,12-15H2,1-4H3/t17-,19?,20?,21-,22+,24-/m0/s1
InChIKeyPTAKMAZWXVDQIA-DFSBTGPOSA-N
XLogP4.87
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.27
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]octan-3-ol with MolForge

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Related Compounds

4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 20612674
(1R,2R,6S,8R)-4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 91272784
(1S,2S,6S,8S)-4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 142649118
(1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 11357526
(2R,3S,6S)-6-amino-3-methyl-1-phenyl-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-5-one
CID 146690208
N-(2-amino-2-oxoethyl)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanamide
CID 71664550
methyl 2-[[2-[(1R,6S,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl-[2-[(2-methoxy-2-oxoethyl)-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl]amino]ethyl]amino]acetate
CID 145270608
2-methoxy-3-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid
CID 138111128
(2S)-2-methyl-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]heptanamide
CID 160942730
(1R)-2-phenyl-1-[(1R,2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 122130654
methyl 3-phenylmethoxy-4-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyridine-2-carboxylate
CID 153353753
[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]amino]propan-2-yl]amino]-3-pyridin-3-ylpropan-2-yl]azanium chloride
CID 86577587

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]octan-3-ol?
The IUPAC name of 2-bromo-1-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]octan-3-ol (CID 10885076) is 2-bromo-1-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]octan-3-ol.
What is the SMILES notation for 2-bromo-1-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]octan-3-ol?
The canonical SMILES for 2-bromo-1-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]octan-3-ol is CCCCCC(O)C(Br)Cc1ccccc1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of 2-bromo-1-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]octan-3-ol?
The InChIKey is PTAKMAZWXVDQIA-DFSBTGPOSA-N. The full InChI is InChI=1S/C24H36BBrO3/c1-5-6-7-12-20(27)19(26)13-16-10-8-9-11-18(16)25-28-22-15-17-14-21(23(17,2)3)24(22,4)29-25/h8-11,17,19-22,27H,5-7,12-15H2,1-4H3/t17-,19?,20?,21-,22+,24-/m0/s1.
What are the key properties of 2-bromo-1-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]octan-3-ol?
2-bromo-1-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]octan-3-ol has a molecular weight of 463.27 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]octan-3-ol is sourced from PubChem (CID 10885076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).