(3aR,6aS)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one

C14H21BO3 — CID 164886245

IUPAC(3aR,6aS)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
SMILESCC1(C)OB(C2=C[C@H]3CC(=O)C[C@H]3C2)OC1(C)C
InChIInChI=1S/C14H21BO3/c1-13(2)14(3,4)18-15(17-13)11-5-9-7-12(16)8-10(9)6-11/h5,9-10H,6-8H2,1-4H3/t9-,10+/m0/s1
InChIKeyKHGFALRALHLMOW-VHSXEESVSA-N
MW248.13 g/mol
LogP2.54
Rot. Bonds1

About (3aR,6aS)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one

(3aR,6aS)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 164886245) has the molecular formula C14H21BO3 and a molecular weight of 248.13 g/mol. Its IUPAC name is (3aR,6aS)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aR,6aS)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
PubChem CID164886245
Molecular FormulaC14H21BO3
Molecular Weight248.13 g/mol
Exact Mass248.16
IUPAC Name(3aR,6aS)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
SMILESCC1(C)OB(C2=C[C@H]3CC(=O)C[C@H]3C2)OC1(C)C
InChIInChI=1S/C14H21BO3/c1-13(2)14(3,4)18-15(17-13)11-5-9-7-12(16)8-10(9)6-11/h5,9-10H,6-8H2,1-4H3/t9-,10+/m0/s1
InChIKeyKHGFALRALHLMOW-VHSXEESVSA-N
XLogP2.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 52.54
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

4,4,5,5-tetramethyl-2-(5-methyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl)-1,3,2-dioxaborolane
CID 174035687
[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]phosphane
CID 58739327
(2S,6R)-2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 174048069
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 77476415
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
CID 171936694
(1R)-8-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene
CID 142485728
4,4,5,5-tetramethyl-2-[(3S)-3-methylcyclopenten-1-yl]-1,3,2-dioxaborolane
CID 164872405
(5-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)phosphane;2-phosphanyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-one;(2-phosphanyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl) trifluoromethanesulfonate;[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]phosphane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;(5-trimethylstannyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)phosphane
CID 158825897
(5S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-2-en-1-one
CID 129406662
(1R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-ene-1-carbaldehyde
CID 176741842
N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-amine
CID 174069837
4,4,5,5-tetramethyl-2-[(5S)-4,4,5-trimethylcyclohexen-1-yl]-1,3,2-dioxaborolane
CID 142729657

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (3aR,6aS)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one (CID 164886245) is (3aR,6aS)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aR,6aS)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (3aR,6aS)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one is CC1(C)OB(C2=C[C@H]3CC(=O)C[C@H]3C2)OC1(C)C.
What is the InChIKey of (3aR,6aS)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is KHGFALRALHLMOW-VHSXEESVSA-N. The full InChI is InChI=1S/C14H21BO3/c1-13(2)14(3,4)18-15(17-13)11-5-9-7-12(16)8-10(9)6-11/h5,9-10H,6-8H2,1-4H3/t9-,10+/m0/s1.
What are the key properties of (3aR,6aS)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
(3aR,6aS)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 248.13 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 164886245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).