(1'R,2'S,3'aS,7'aS)-2'-bromo-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol

C12H19BrO3 — CID 163323216

IUPAC(1'R,2'S,3'aS,7'aS)-2'-bromo-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol
SMILESC[C@]12CCC3(C[C@H]1C[C@H](Br)[C@@H]2O)OCCO3
InChIInChI=1S/C12H19BrO3/c1-11-2-3-12(15-4-5-16-12)7-8(11)6-9(13)10(11)14/h8-10,14H,2-7H2,1H3/t8-,9+,10+,11+/m1/s1
InChIKeyYRLYBBSSGCFZKQ-RCWTZXSCSA-N
MW291.19 g/mol
LogP2.06
Rot. Bonds

About (1'R,2'S,3'aS,7'aS)-2'-bromo-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol

(1'R,2'S,3'aS,7'aS)-2'-bromo-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol (PubChem CID 163323216) has the molecular formula C12H19BrO3 and a molecular weight of 291.19 g/mol. Its IUPAC name is (1'R,2'S,3'aS,7'aS)-2'-bromo-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol.

Molecular Properties

Compound Name(1'R,2'S,3'aS,7'aS)-2'-bromo-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol
PubChem CID163323216
Molecular FormulaC12H19BrO3
Molecular Weight291.19 g/mol
Exact Mass290.05
IUPAC Name(1'R,2'S,3'aS,7'aS)-2'-bromo-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol
SMILESC[C@]12CCC3(C[C@H]1C[C@H](Br)[C@@H]2O)OCCO3
InChIInChI=1S/C12H19BrO3/c1-11-2-3-12(15-4-5-16-12)7-8(11)6-9(13)10(11)14/h8-10,14H,2-7H2,1H3/t8-,9+,10+,11+/m1/s1
InChIKeyYRLYBBSSGCFZKQ-RCWTZXSCSA-N
XLogP2.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'R,2'S,3'aS,7'aS)-2'-bromo-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3'aS,7'aS)-2'-bromo-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol?
The IUPAC name of (1'R,2'S,3'aS,7'aS)-2'-bromo-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol (CID 163323216) is (1'R,2'S,3'aS,7'aS)-2'-bromo-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol.
What is the SMILES notation for (1'R,2'S,3'aS,7'aS)-2'-bromo-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol?
The canonical SMILES for (1'R,2'S,3'aS,7'aS)-2'-bromo-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol is C[C@]12CCC3(C[C@H]1C[C@H](Br)[C@@H]2O)OCCO3.
What is the InChIKey of (1'R,2'S,3'aS,7'aS)-2'-bromo-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol?
The InChIKey is YRLYBBSSGCFZKQ-RCWTZXSCSA-N. The full InChI is InChI=1S/C12H19BrO3/c1-11-2-3-12(15-4-5-16-12)7-8(11)6-9(13)10(11)14/h8-10,14H,2-7H2,1H3/t8-,9+,10+,11+/m1/s1.
What are the key properties of (1'R,2'S,3'aS,7'aS)-2'-bromo-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol?
(1'R,2'S,3'aS,7'aS)-2'-bromo-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol has a molecular weight of 291.19 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'S,3'aS,7'aS)-2'-bromo-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol is sourced from PubChem (CID 163323216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).