(3'aR,8'bR)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one

C14H19BrO4 — CID 162412842

IUPAC(3'aR,8'bR)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one
SMILESO=C1C2C(O)CCCC2[C@@H]2[C@H]1CC(Br)C21OCCO1
InChIInChI=1S/C14H19BrO4/c15-10-6-8-12(14(10)18-4-5-19-14)7-2-1-3-9(16)11(7)13(8)17/h7-12,16H,1-6H2/t7?,8-,9?,10?,11?,12-/m1/s1
InChIKeyPUTIJJUWCKOKKB-XMGFGMSJSA-N
MW331.21 g/mol
LogP1.49
Rot. Bonds

About (3'aR,8'bR)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one

(3'aR,8'bR)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one (PubChem CID 162412842) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is (3'aR,8'bR)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one.

Molecular Properties

Compound Name(3'aR,8'bR)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one
PubChem CID162412842
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Name(3'aR,8'bR)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one
SMILESO=C1C2C(O)CCCC2[C@@H]2[C@H]1CC(Br)C21OCCO1
InChIInChI=1S/C14H19BrO4/c15-10-6-8-12(14(10)18-4-5-19-14)7-2-1-3-9(16)11(7)13(8)17/h7-12,16H,1-6H2/t7?,8-,9?,10?,11?,12-/m1/s1
InChIKeyPUTIJJUWCKOKKB-XMGFGMSJSA-N
XLogP1.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3'aR,8'bR)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one with MolForge

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Related Compounds

(3'aS,8'bS)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one
CID 90682023
(3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-3,3a,4,4a,5,6,7,8,8a,8b-decahydro-2H-cyclopenta[a]indene]-4'-ol
CID 90682025
CID 98126640
CID 98126640
2',5'-Dibromo-1',2',3',3'a,4',5',6'a-octahydrodispiro[(1,3)-dioxolane-2,3'-pentalene-6',2''-(1,3)-dioxolane]
CID 4074565
(1'S,3'S,5'S,7'S)-spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one
CID 98164014
spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one
CID 90482556
(1'R,2'R,3'S,5'S,6'S,7'R,9'S,10'S)-spiro[1,3-dioxolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one
CID 98083900
(1'S,2'R,3'R,5'S,6'S,7'R,9'R,10'R)-spiro[1,3-dioxolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one
CID 99722786
(1R,4aR,5S,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,5-diol
CID 11907324
7-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 15193220
(6R,7R)-1,4-dioxaspiro[4.5]decane-6,7-diol
CID 130977943
9-oxo-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene-1-carbonyl chloride
CID 122403035

Frequently Asked Questions

What is the IUPAC name of (3'aR,8'bR)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one?
The IUPAC name of (3'aR,8'bR)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one (CID 162412842) is (3'aR,8'bR)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one.
What is the SMILES notation for (3'aR,8'bR)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one?
The canonical SMILES for (3'aR,8'bR)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one is O=C1C2C(O)CCCC2[C@@H]2[C@H]1CC(Br)C21OCCO1.
What is the InChIKey of (3'aR,8'bR)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one?
The InChIKey is PUTIJJUWCKOKKB-XMGFGMSJSA-N. The full InChI is InChI=1S/C14H19BrO4/c15-10-6-8-12(14(10)18-4-5-19-14)7-2-1-3-9(16)11(7)13(8)17/h7-12,16H,1-6H2/t7?,8-,9?,10?,11?,12-/m1/s1.
What are the key properties of (3'aR,8'bR)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one?
(3'aR,8'bR)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one has a molecular weight of 331.21 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,8'bR)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one is sourced from PubChem (CID 162412842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).