2-[(4S)-3,3-dimethyl-4-phenylmethoxycyclopenten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H29BO3 — CID 101421964

IUPAC2-[(4S)-3,3-dimethyl-4-phenylmethoxycyclopenten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)C=C(B2OC(C)(C)C(C)(C)O2)C[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H29BO3/c1-18(2)13-16(21-23-19(3,4)20(5,6)24-21)12-17(18)22-14-15-10-8-7-9-11-15/h7-11,13,17H,12,14H2,1-6H3/t17-/m0/s1
InChIKeyBZVDKNKMUKQCRJ-KRWDZBQOSA-N
MW328.26 g/mol
LogP4.56
Rot. Bonds4

About 2-[(4S)-3,3-dimethyl-4-phenylmethoxycyclopenten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(4S)-3,3-dimethyl-4-phenylmethoxycyclopenten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 101421964) has the molecular formula C20H29BO3 and a molecular weight of 328.26 g/mol. Its IUPAC name is 2-[(4S)-3,3-dimethyl-4-phenylmethoxycyclopenten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(4S)-3,3-dimethyl-4-phenylmethoxycyclopenten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID101421964
Molecular FormulaC20H29BO3
Molecular Weight328.26 g/mol
Exact Mass328.22
IUPAC Name2-[(4S)-3,3-dimethyl-4-phenylmethoxycyclopenten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)C=C(B2OC(C)(C)C(C)(C)O2)C[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H29BO3/c1-18(2)13-16(21-23-19(3,4)20(5,6)24-21)12-17(18)22-14-15-10-8-7-9-11-15/h7-11,13,17H,12,14H2,1-6H3/t17-/m0/s1
InChIKeyBZVDKNKMUKQCRJ-KRWDZBQOSA-N
XLogP4.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-2,2-dimethyl-3-phenylmethoxycyclobutan-1-one
CID 97041960
2-[(1R,2S,3R)-2,3-bis(phenylmethoxy)cyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132577301
(4R)-3,3-dimethyl-4-phenylmethoxyoxolane
CID 68901005
[(1R,2R)-2-methyl-2-phenylcyclopropyl]oxymethylbenzene
CID 100970284
benzyl (1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
CID 86692346
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310
1-(3-phenylmethoxycyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 155626881
(4R,5R)-5-methyl-4-phenylmethoxy-5-propan-2-yloxolan-2-one
CID 101357836
(4S,5R)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 153175222
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171936699

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3,3-dimethyl-4-phenylmethoxycyclopenten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(4S)-3,3-dimethyl-4-phenylmethoxycyclopenten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 101421964) is 2-[(4S)-3,3-dimethyl-4-phenylmethoxycyclopenten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(4S)-3,3-dimethyl-4-phenylmethoxycyclopenten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(4S)-3,3-dimethyl-4-phenylmethoxycyclopenten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)C=C(B2OC(C)(C)C(C)(C)O2)C[C@@H]1OCc1ccccc1.
What is the InChIKey of 2-[(4S)-3,3-dimethyl-4-phenylmethoxycyclopenten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BZVDKNKMUKQCRJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H29BO3/c1-18(2)13-16(21-23-19(3,4)20(5,6)24-21)12-17(18)22-14-15-10-8-7-9-11-15/h7-11,13,17H,12,14H2,1-6H3/t17-/m0/s1.
What are the key properties of 2-[(4S)-3,3-dimethyl-4-phenylmethoxycyclopenten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(4S)-3,3-dimethyl-4-phenylmethoxycyclopenten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 328.26 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3,3-dimethyl-4-phenylmethoxycyclopenten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 101421964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).