(2S)-2-(bromomethyl)-2-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecan-1-one

C21H33BrO5 — CID 177256055

IUPAC(2S)-2-(bromomethyl)-2-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecan-1-one
SMILESO=C1CCCCCCCCCC[C@]1(CBr)[C@H]1CC2(OCCO2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C21H33BrO5/c22-15-20(10-8-6-4-2-1-3-5-7-9-18(20)23)16-13-21(25-11-12-26-21)19-24-14-17(16)27-19/h16-17,19H,1-15H2/t16-,17+,19+,20-/m0/s1
InChIKeyACFIVXVPNUFFQG-CUDHKJQZSA-N
MW445.39 g/mol
LogP4.36
Rot. Bonds2

About (2S)-2-(bromomethyl)-2-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecan-1-one

(2S)-2-(bromomethyl)-2-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecan-1-one (PubChem CID 177256055) has the molecular formula C21H33BrO5 and a molecular weight of 445.39 g/mol. Its IUPAC name is (2S)-2-(bromomethyl)-2-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecan-1-one.

Molecular Properties

Compound Name(2S)-2-(bromomethyl)-2-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecan-1-one
PubChem CID177256055
Molecular FormulaC21H33BrO5
Molecular Weight445.39 g/mol
Exact Mass444.15
IUPAC Name(2S)-2-(bromomethyl)-2-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecan-1-one
SMILESO=C1CCCCCCCCCC[C@]1(CBr)[C@H]1CC2(OCCO2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C21H33BrO5/c22-15-20(10-8-6-4-2-1-3-5-7-9-18(20)23)16-13-21(25-11-12-26-21)19-24-14-17(16)27-19/h16-17,19H,1-15H2/t16-,17+,19+,20-/m0/s1
InChIKeyACFIVXVPNUFFQG-CUDHKJQZSA-N
XLogP4.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-(bromomethyl)-2-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecan-1-one with MolForge

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Related Compounds

(2r)-2-[(1r,4r,5s)-Spiro[7,8-di-oxabicyclo[3.2.1]octane-2,2'-[1,3]dioxolan]-4-yl}cyclo-hexan-1-one
CID 129756439
Ethyl 1-((1r,4r,5s)-7,8-dioxaspiro[bicyclo[3.2.1]-octan-2,2'-[1,3]dioxolan]-4-yl)-2-oxocyclododecanecarboxylate
CID 154926515

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(bromomethyl)-2-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecan-1-one?
The IUPAC name of (2S)-2-(bromomethyl)-2-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecan-1-one (CID 177256055) is (2S)-2-(bromomethyl)-2-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecan-1-one.
What is the SMILES notation for (2S)-2-(bromomethyl)-2-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecan-1-one?
The canonical SMILES for (2S)-2-(bromomethyl)-2-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecan-1-one is O=C1CCCCCCCCCC[C@]1(CBr)[C@H]1CC2(OCCO2)[C@@H]2OC[C@H]1O2.
What is the InChIKey of (2S)-2-(bromomethyl)-2-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecan-1-one?
The InChIKey is ACFIVXVPNUFFQG-CUDHKJQZSA-N. The full InChI is InChI=1S/C21H33BrO5/c22-15-20(10-8-6-4-2-1-3-5-7-9-18(20)23)16-13-21(25-11-12-26-21)19-24-14-17(16)27-19/h16-17,19H,1-15H2/t16-,17+,19+,20-/m0/s1.
What are the key properties of (2S)-2-(bromomethyl)-2-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecan-1-one?
(2S)-2-(bromomethyl)-2-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecan-1-one has a molecular weight of 445.39 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(bromomethyl)-2-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecan-1-one is sourced from PubChem (CID 177256055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).