(3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3,3-bis(trideuteriomethyl)-3a,9a-dihydrocycloocta[c]oxaborole

C16H23BO — CID 10681980

IUPAC(3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3,3-bis(trideuteriomethyl)-3a,9a-dihydrocycloocta[c]oxaborole
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])OB(C2CCCC2)[C@@H]2/C=C\C=C/C=C\[C@@H]21
InChIInChI=1S/C16H23BO/c1-16(2)14-11-5-3-4-6-12-15(14)17(18-16)13-9-7-8-10-13/h3-6,11-15H,7-10H2,1-2H3/b4-3-,11-5-,12-6-/t14-,15+/m0/s1/i1D3,2D3
InChIKeyVKBDOBWOODSWGM-ONYSGANLSA-N
MW248.21 g/mol
LogP4.40
Rot. Bonds3

About (3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3,3-bis(trideuteriomethyl)-3a,9a-dihydrocycloocta[c]oxaborole

(3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3,3-bis(trideuteriomethyl)-3a,9a-dihydrocycloocta[c]oxaborole (PubChem CID 10681980) has the molecular formula C16H23BO and a molecular weight of 248.21 g/mol. Its IUPAC name is (3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3,3-bis(trideuteriomethyl)-3a,9a-dihydrocycloocta[c]oxaborole.

Molecular Properties

Compound Name(3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3,3-bis(trideuteriomethyl)-3a,9a-dihydrocycloocta[c]oxaborole
PubChem CID10681980
Molecular FormulaC16H23BO
Molecular Weight248.21 g/mol
Exact Mass248.22
IUPAC Name(3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3,3-bis(trideuteriomethyl)-3a,9a-dihydrocycloocta[c]oxaborole
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])OB(C2CCCC2)[C@@H]2/C=C\C=C/C=C\[C@@H]21
InChIInChI=1S/C16H23BO/c1-16(2)14-11-5-3-4-6-12-15(14)17(18-16)13-9-7-8-10-13/h3-6,11-15H,7-10H2,1-2H3/b4-3-,11-5-,12-6-/t14-,15+/m0/s1/i1D3,2D3
InChIKeyVKBDOBWOODSWGM-ONYSGANLSA-N
XLogP4.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4Z,6Z,8Z)-1-cyclopentyl-3-methyl-3a,9a-dihydro-3H-cycloocta[c]oxaborole
CID 134906403
2-[(1Z,5E,7Z)-6-fluorocycloocta-1,5,7-trien-1-yl]-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane
CID 155583765
(3aS,8aS)-3,3-dimethyl-6-[(E)-pent-1-enyl]-1-propyl-6,8a-dihydro-3aH-cyclohepta[c]oxaborole
CID 134906564
(3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3-methyl-3a,9a-dihydro-3H-cycloocta[c]oxaborole
CID 15364872
4,4,5-Trimethyl-5-penta-2,4-dienyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 123227744
(3R,3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3-methyl-3a,9a-dihydro-3H-cycloocta[c]oxaborole
CID 10489506
(3aS,6R,8aS)-3,3-dimethyl-6-[(E)-pent-1-enyl]-1-propyl-6,8a-dihydro-3aH-cyclohepta[c]oxaborole
CID 10516307
(3aS,6R,8aS)-6-[(E)-pent-1-enyl]-1-propyl-3,3-bis(trideuteriomethyl)-6,8a-dihydro-3aH-cyclohepta[c]oxaborole
CID 10588623
3,3-dimethyl-6-[(E)-pent-1-enyl]-1-propyl-6,8a-dihydro-3aH-cyclohepta[c]oxaborole
CID 10802094

Frequently Asked Questions

What is the IUPAC name of (3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3,3-bis(trideuteriomethyl)-3a,9a-dihydrocycloocta[c]oxaborole?
The IUPAC name of (3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3,3-bis(trideuteriomethyl)-3a,9a-dihydrocycloocta[c]oxaborole (CID 10681980) is (3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3,3-bis(trideuteriomethyl)-3a,9a-dihydrocycloocta[c]oxaborole.
What is the SMILES notation for (3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3,3-bis(trideuteriomethyl)-3a,9a-dihydrocycloocta[c]oxaborole?
The canonical SMILES for (3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3,3-bis(trideuteriomethyl)-3a,9a-dihydrocycloocta[c]oxaborole is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])OB(C2CCCC2)[C@@H]2/C=C\C=C/C=C\[C@@H]21.
What is the InChIKey of (3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3,3-bis(trideuteriomethyl)-3a,9a-dihydrocycloocta[c]oxaborole?
The InChIKey is VKBDOBWOODSWGM-ONYSGANLSA-N. The full InChI is InChI=1S/C16H23BO/c1-16(2)14-11-5-3-4-6-12-15(14)17(18-16)13-9-7-8-10-13/h3-6,11-15H,7-10H2,1-2H3/b4-3-,11-5-,12-6-/t14-,15+/m0/s1/i1D3,2D3.
What are the key properties of (3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3,3-bis(trideuteriomethyl)-3a,9a-dihydrocycloocta[c]oxaborole?
(3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3,3-bis(trideuteriomethyl)-3a,9a-dihydrocycloocta[c]oxaborole has a molecular weight of 248.21 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3,3-bis(trideuteriomethyl)-3a,9a-dihydrocycloocta[c]oxaborole is sourced from PubChem (CID 10681980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).