(1S,2S,3R)-1-methyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-ol

C18H34B2O5 — CID 138977463

IUPAC(1S,2S,3R)-1-methyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-ol
SMILESCC1(C)OB([C@@H]2CC[C@](C)(O)[C@H]2B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C18H34B2O5/c1-14(2)15(3,4)23-19(22-14)12-10-11-18(9,21)13(12)20-24-16(5,6)17(7,8)25-20/h12-13,21H,10-11H2,1-9H3/t12-,13+,18+/m1/s1
InChIKeySNGYUHYUFKFJCD-VBHSOAQHSA-N
MW352.09 g/mol
LogP3.46
Rot. Bonds2

About (1S,2S,3R)-1-methyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-ol

(1S,2S,3R)-1-methyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-ol (PubChem CID 138977463) has the molecular formula C18H34B2O5 and a molecular weight of 352.09 g/mol. Its IUPAC name is (1S,2S,3R)-1-methyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2S,3R)-1-methyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-ol
PubChem CID138977463
Molecular FormulaC18H34B2O5
Molecular Weight352.09 g/mol
Exact Mass352.26
IUPAC Name(1S,2S,3R)-1-methyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-ol
SMILESCC1(C)OB([C@@H]2CC[C@](C)(O)[C@H]2B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C18H34B2O5/c1-14(2)15(3,4)23-19(22-14)12-10-11-18(9,21)13(12)20-24-16(5,6)17(7,8)25-20/h12-13,21H,10-11H2,1-9H3/t12-,13+,18+/m1/s1
InChIKeySNGYUHYUFKFJCD-VBHSOAQHSA-N
XLogP3.46
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.09
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetraethyl-2-propan-2-yl-1,3,2-dioxaborolane
CID 176951312
Rel-(3R,4S)-1-isopropyl-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-ol
CID 101893087
(1R,3R,4S)-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-ol
CID 168436780
((1R,2S,3S)-2,3-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentyl)methanol
CID 170898558

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-1-methyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-ol?
The IUPAC name of (1S,2S,3R)-1-methyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-ol (CID 138977463) is (1S,2S,3R)-1-methyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-ol.
What is the SMILES notation for (1S,2S,3R)-1-methyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-ol?
The canonical SMILES for (1S,2S,3R)-1-methyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-ol is CC1(C)OB([C@@H]2CC[C@](C)(O)[C@H]2B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of (1S,2S,3R)-1-methyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-ol?
The InChIKey is SNGYUHYUFKFJCD-VBHSOAQHSA-N. The full InChI is InChI=1S/C18H34B2O5/c1-14(2)15(3,4)23-19(22-14)12-10-11-18(9,21)13(12)20-24-16(5,6)17(7,8)25-20/h12-13,21H,10-11H2,1-9H3/t12-,13+,18+/m1/s1.
What are the key properties of (1S,2S,3R)-1-methyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-ol?
(1S,2S,3R)-1-methyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-ol has a molecular weight of 352.09 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-1-methyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-ol is sourced from PubChem (CID 138977463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).