(1S)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol

C13H15BrO3 — CID 98271301

IUPAC(1S)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol
SMILESC[C@H](O)[C@]12[C@@H]3[C@H]4[C@@H]5[C@H]1[C@H]2[C@@](Br)([C@@H]43)C51OCCO1
InChIInChI=1S/C13H15BrO3/c1-4(15)11-6-5-7(6)12(14)10(11)9(11)8(5)13(12)16-2-3-17-13/h4-10,15H,2-3H2,1H3/t4-,5+,6+,7-,8+,9-,10+,11-,12-/m0/s1
InChIKeyMNPSIBPAUANQRI-HEUMWBDUSA-N
MW299.16 g/mol
LogP1.00
Rot. Bonds1

About (1S)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol

(1S)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol (PubChem CID 98271301) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is (1S)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol
PubChem CID98271301
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name(1S)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol
SMILESC[C@H](O)[C@]12[C@@H]3[C@H]4[C@@H]5[C@H]1[C@H]2[C@@](Br)([C@@H]43)C51OCCO1
InChIInChI=1S/C13H15BrO3/c1-4(15)11-6-5-7(6)12(14)10(11)9(11)8(5)13(12)16-2-3-17-13/h4-10,15H,2-3H2,1H3/t4-,5+,6+,7-,8+,9-,10+,11-,12-/m0/s1
InChIKeyMNPSIBPAUANQRI-HEUMWBDUSA-N
XLogP1.00
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol with MolForge

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Related Compounds

(1R)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol
CID 98271302
(1'S,2'R,3'R,4'S,5'R,6'R,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-carboxylic acid
CID 124725067
1,3-bis[(1'S,2'S,3'R,4'S,5'R,6'S,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]urea
CID 124836928
CID 129431522
CID 129431522
2-[(1'S,2'R,3'R,4'R,5'S,6'S,7'R,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]acetonitrile
CID 99945924
(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid
CID 7095920
(2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid
CID 98509723
CID 124836858
CID 124836858
CID 98480064
CID 98480064
ethyl N-[(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]carbamate
CID 11878107
N-[[(2'R,3'R,6'R,7'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]-phenylmethylidene]hydroxylamine
CID 129440975
1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]ethanol
CID 130128243

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol?
The IUPAC name of (1S)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol (CID 98271301) is (1S)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol.
What is the SMILES notation for (1S)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol?
The canonical SMILES for (1S)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol is C[C@H](O)[C@]12[C@@H]3[C@H]4[C@@H]5[C@H]1[C@H]2[C@@](Br)([C@@H]43)C51OCCO1.
What is the InChIKey of (1S)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol?
The InChIKey is MNPSIBPAUANQRI-HEUMWBDUSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-4(15)11-6-5-7(6)12(14)10(11)9(11)8(5)13(12)16-2-3-17-13/h4-10,15H,2-3H2,1H3/t4-,5+,6+,7-,8+,9-,10+,11-,12-/m0/s1.
What are the key properties of (1S)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol?
(1S)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol has a molecular weight of 299.16 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol is sourced from PubChem (CID 98271301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).