(13'-bromo-5'-methylspiro[1,3-dioxolane-2,6'-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane]-15'-yl) acetate

C23H33BrO5 — CID 56694174

IUPAC(13'-bromo-5'-methylspiro[1,3-dioxolane-2,6'-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane]-15'-yl) acetate
SMILESCC(=O)OC1CCC23COC(CC4C5CCC6(OCCO6)C5(C)CCC42)C3(Br)C1
InChIInChI=1S/C23H33BrO5/c1-14(25)29-15-3-7-21-13-26-19(22(21,24)12-15)11-16-17-5-8-23(27-9-10-28-23)20(17,2)6-4-18(16)21/h15-19H,3-13H2,1-2H3
InChIKeyOGQYHDNWRFQNKU-UHFFFAOYSA-N
MW469.42 g/mol
LogP4.21
Rot. Bonds1

About (13'-bromo-5'-methylspiro[1,3-dioxolane-2,6'-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane]-15'-yl) acetate

(13'-bromo-5'-methylspiro[1,3-dioxolane-2,6'-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane]-15'-yl) acetate (PubChem CID 56694174) has the molecular formula C23H33BrO5 and a molecular weight of 469.42 g/mol. Its IUPAC name is (13'-bromo-5'-methylspiro[1,3-dioxolane-2,6'-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane]-15'-yl) acetate.

Molecular Properties

Compound Name(13'-bromo-5'-methylspiro[1,3-dioxolane-2,6'-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane]-15'-yl) acetate
PubChem CID56694174
Molecular FormulaC23H33BrO5
Molecular Weight469.42 g/mol
Exact Mass468.15
IUPAC Name(13'-bromo-5'-methylspiro[1,3-dioxolane-2,6'-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane]-15'-yl) acetate
SMILESCC(=O)OC1CCC23COC(CC4C5CCC6(OCCO6)C5(C)CCC42)C3(Br)C1
InChIInChI=1S/C23H33BrO5/c1-14(25)29-15-3-7-21-13-26-19(22(21,24)12-15)11-16-17-5-8-23(27-9-10-28-23)20(17,2)6-4-18(16)21/h15-19H,3-13H2,1-2H3
InChIKeyOGQYHDNWRFQNKU-UHFFFAOYSA-N
XLogP4.21
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (13'-bromo-5'-methylspiro[1,3-dioxolane-2,6'-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane]-15'-yl) acetate with MolForge

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Related Compounds

[(1R,5S,6S,12S,13R,15S)-6-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
CID 58868784
[(1R,2S,5S,6S,9S,10S,12R,13R,15S)-6-[(1R)-1-acetyloxyethyl]-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
CID 12020359
[(1R,2S,5R,6R,9S,10S,12S,13R,15S)-13-bromo-5-methyl-6-[(2R)-6-methyl-5-oxoheptan-2-yl]-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
CID 23231782
methyl (5R)-5-[(1R,2S,5R,6R,9S,10S,12R,13R,15S)-15-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]hexanoate
CID 169103262
[(3S,5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-bromo-6-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67872837
1-[(1R,2S,5S,6S,10R,12S,13S,16R,18S)-16-bromo-18-hydroxy-5,8,8-trimethyl-7,9,22-trioxahexacyclo[13.5.2.01,16.02,13.05,12.06,10]docosan-6-yl]-2-fluoroethanone
CID 22795561
(5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate
CID 627019
[(1S,2R,3'R,5S,7R,9S,11R,12S,14R,15S,16S)-3'-acetyloxy-2,3',14,16-tetramethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-yl] acetate
CID 95371733
(13'-methylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl) acetate
CID 123815011
[(1R,2R,5R,7R,9S,11S,12S,15R,16S)-15-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125035500
[(1R,2R,5R,7R,9S,11R,12R,15R,16S)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125034485
[(1S,2R,5S,7R,9S,11S,12S,17S)-2,17-dimethyl-14-oxo-8,15-dioxapentacyclo[9.8.0.02,7.07,9.012,17]nonadecan-5-yl] acetate
CID 162648258

Frequently Asked Questions

What is the IUPAC name of (13'-bromo-5'-methylspiro[1,3-dioxolane-2,6'-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane]-15'-yl) acetate?
The IUPAC name of (13'-bromo-5'-methylspiro[1,3-dioxolane-2,6'-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane]-15'-yl) acetate (CID 56694174) is (13'-bromo-5'-methylspiro[1,3-dioxolane-2,6'-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane]-15'-yl) acetate.
What is the SMILES notation for (13'-bromo-5'-methylspiro[1,3-dioxolane-2,6'-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane]-15'-yl) acetate?
The canonical SMILES for (13'-bromo-5'-methylspiro[1,3-dioxolane-2,6'-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane]-15'-yl) acetate is CC(=O)OC1CCC23COC(CC4C5CCC6(OCCO6)C5(C)CCC42)C3(Br)C1.
What is the InChIKey of (13'-bromo-5'-methylspiro[1,3-dioxolane-2,6'-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane]-15'-yl) acetate?
The InChIKey is OGQYHDNWRFQNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrO5/c1-14(25)29-15-3-7-21-13-26-19(22(21,24)12-15)11-16-17-5-8-23(27-9-10-28-23)20(17,2)6-4-18(16)21/h15-19H,3-13H2,1-2H3.
What are the key properties of (13'-bromo-5'-methylspiro[1,3-dioxolane-2,6'-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane]-15'-yl) acetate?
(13'-bromo-5'-methylspiro[1,3-dioxolane-2,6'-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane]-15'-yl) acetate has a molecular weight of 469.42 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13'-bromo-5'-methylspiro[1,3-dioxolane-2,6'-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane]-15'-yl) acetate is sourced from PubChem (CID 56694174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).