2-[(1R,2S,3R)-2,3-bis(phenylmethoxy)cyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C24H31BO4 — CID 132577301

IUPAC2-[(1R,2S,3R)-2,3-bis(phenylmethoxy)cyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB([C@@H]2C[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)OC1(C)C
InChIInChI=1S/C24H31BO4/c1-23(2)24(3,4)29-25(28-23)20-15-21(26-16-18-11-7-5-8-12-18)22(20)27-17-19-13-9-6-10-14-19/h5-14,20-22H,15-17H2,1-4H3/t20-,21-,22+/m1/s1
InChIKeyMRVBWBVBBIOCJO-VSKRKVRLSA-N
MW394.32 g/mol
LogP5.02
Rot. Bonds7

About 2-[(1R,2S,3R)-2,3-bis(phenylmethoxy)cyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(1R,2S,3R)-2,3-bis(phenylmethoxy)cyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 132577301) has the molecular formula C24H31BO4 and a molecular weight of 394.32 g/mol. Its IUPAC name is 2-[(1R,2S,3R)-2,3-bis(phenylmethoxy)cyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1R,2S,3R)-2,3-bis(phenylmethoxy)cyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID132577301
Molecular FormulaC24H31BO4
Molecular Weight394.32 g/mol
Exact Mass394.23
IUPAC Name2-[(1R,2S,3R)-2,3-bis(phenylmethoxy)cyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB([C@@H]2C[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)OC1(C)C
InChIInChI=1S/C24H31BO4/c1-23(2)24(3,4)29-25(28-23)20-15-21(26-16-18-11-7-5-8-12-18)22(20)27-17-19-13-9-6-10-14-19/h5-14,20-22H,15-17H2,1-4H3/t20-,21-,22+/m1/s1
InChIKeyMRVBWBVBBIOCJO-VSKRKVRLSA-N
XLogP5.02
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.32
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 71094798
(5S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-ol
CID 126612131
(3R,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 122386595
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
azane;[(1R)-2-methylcyclopropyl]oxymethylbenzene
CID 66809677
(1R,2R,3R,5S)-5-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-ol
CID 59979356
(2S,3S,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 10042151
[(1R,2R)-2-methoxycyclopropyl]oxymethylbenzene
CID 163224715
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-6-oxabicyclo[3.1.0]hexane
CID 15567135
(3aR,5S,6R,6aR)-1-(2,2-dimethyl-1,3-dioxan-5-yl)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole
CID 90833033
(1R,2S,3S,4R,6R)-2,3,4,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11756568
2-[(4S)-3,3-dimethyl-4-phenylmethoxycyclopenten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101421964

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R)-2,3-bis(phenylmethoxy)cyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1R,2S,3R)-2,3-bis(phenylmethoxy)cyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 132577301) is 2-[(1R,2S,3R)-2,3-bis(phenylmethoxy)cyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1R,2S,3R)-2,3-bis(phenylmethoxy)cyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1R,2S,3R)-2,3-bis(phenylmethoxy)cyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB([C@@H]2C[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)OC1(C)C.
What is the InChIKey of 2-[(1R,2S,3R)-2,3-bis(phenylmethoxy)cyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is MRVBWBVBBIOCJO-VSKRKVRLSA-N. The full InChI is InChI=1S/C24H31BO4/c1-23(2)24(3,4)29-25(28-23)20-15-21(26-16-18-11-7-5-8-12-18)22(20)27-17-19-13-9-6-10-14-19/h5-14,20-22H,15-17H2,1-4H3/t20-,21-,22+/m1/s1.
What are the key properties of 2-[(1R,2S,3R)-2,3-bis(phenylmethoxy)cyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(1R,2S,3R)-2,3-bis(phenylmethoxy)cyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 394.32 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R)-2,3-bis(phenylmethoxy)cyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 132577301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).