(2S,4'aR,6R,8'aR)-2-[(1S)-1-bromo-4-(3,3-dimethyloxiran-2-yl)-2-methylidenebutyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one

C25H33BrO5 — CID 91666688

IUPAC(2S,4'aR,6R,8'aR)-2-[(1S)-1-bromo-4-(3,3-dimethyloxiran-2-yl)-2-methylidenebutyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
SMILESC=C(CCC1OC1(C)C)[C@H](Br)[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1
InChIInChI=1S/C25H33BrO5/c1-14-8-21(23(26)15(2)6-7-22-24(4,5)31-22)30-25(11-14)12-17(13-27)18-10-19(28)16(3)9-20(18)29-25/h9,11-12,18,20-23,27H,2,6-8,10,13H2,1,3-5H3/t18-,20-,21+,22?,23+,25-/m1/s1
InChIKeyIQWIQURCMLANFO-PWDXOMFYSA-N
MW493.44 g/mol
LogP4.55
Rot. Bonds6

About (2S,4'aR,6R,8'aR)-2-[(1S)-1-bromo-4-(3,3-dimethyloxiran-2-yl)-2-methylidenebutyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one

(2S,4'aR,6R,8'aR)-2-[(1S)-1-bromo-4-(3,3-dimethyloxiran-2-yl)-2-methylidenebutyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one (PubChem CID 91666688) has the molecular formula C25H33BrO5 and a molecular weight of 493.44 g/mol. Its IUPAC name is (2S,4'aR,6R,8'aR)-2-[(1S)-1-bromo-4-(3,3-dimethyloxiran-2-yl)-2-methylidenebutyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one.

Molecular Properties

Compound Name(2S,4'aR,6R,8'aR)-2-[(1S)-1-bromo-4-(3,3-dimethyloxiran-2-yl)-2-methylidenebutyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
PubChem CID91666688
Molecular FormulaC25H33BrO5
Molecular Weight493.44 g/mol
Exact Mass492.15
IUPAC Name(2S,4'aR,6R,8'aR)-2-[(1S)-1-bromo-4-(3,3-dimethyloxiran-2-yl)-2-methylidenebutyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
SMILESC=C(CCC1OC1(C)C)[C@H](Br)[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1
InChIInChI=1S/C25H33BrO5/c1-14-8-21(23(26)15(2)6-7-22-24(4,5)31-22)30-25(11-14)12-17(13-27)18-10-19(28)16(3)9-20(18)29-25/h9,11-12,18,20-23,27H,2,6-8,10,13H2,1,3-5H3/t18-,20-,21+,22?,23+,25-/m1/s1
InChIKeyIQWIQURCMLANFO-PWDXOMFYSA-N
XLogP4.55
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,4'aR,6R,8'aR)-2-[(1S)-1-bromo-4-(3,3-dimethyloxiran-2-yl)-2-methylidenebutyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one with MolForge

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Related Compounds

Phorbaketal A
CID 44605826
Phorbaketal E
CID 71579367
(2S,4'aR,6R,8'aR)-4'-(hydroxymethyl)-2-[(1S)-1-hydroxy-6-methyl-2-methylidenehept-5-enyl]-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 118710437
(2S,4'aR,6S,8'aR)-2-[(1E,5R)-5-hydroperoxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 118710438
Phorbaketal D
CID 71578202
2-(6-hydroxy-2,6-dimethylhepta-1,4-dienyl)-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 76782891
(2S,4'aR,6S,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 71579366
(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 46207153
(2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 46207200
(2R,4'aS,6R,8'aS)-2-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 58425839
(2S,4'aR,6S,8'aR)-2-[(E)-4-(3,3-dimethyloxiran-2-yl)-2-methylbut-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 89849303
(2S,4'aR,6S,8'aR)-2-[(E)-6-hydroxy-2,6-dimethylhept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 89849348

Frequently Asked Questions

What is the IUPAC name of (2S,4'aR,6R,8'aR)-2-[(1S)-1-bromo-4-(3,3-dimethyloxiran-2-yl)-2-methylidenebutyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The IUPAC name of (2S,4'aR,6R,8'aR)-2-[(1S)-1-bromo-4-(3,3-dimethyloxiran-2-yl)-2-methylidenebutyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one (CID 91666688) is (2S,4'aR,6R,8'aR)-2-[(1S)-1-bromo-4-(3,3-dimethyloxiran-2-yl)-2-methylidenebutyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one.
What is the SMILES notation for (2S,4'aR,6R,8'aR)-2-[(1S)-1-bromo-4-(3,3-dimethyloxiran-2-yl)-2-methylidenebutyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The canonical SMILES for (2S,4'aR,6R,8'aR)-2-[(1S)-1-bromo-4-(3,3-dimethyloxiran-2-yl)-2-methylidenebutyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one is C=C(CCC1OC1(C)C)[C@H](Br)[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1.
What is the InChIKey of (2S,4'aR,6R,8'aR)-2-[(1S)-1-bromo-4-(3,3-dimethyloxiran-2-yl)-2-methylidenebutyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The InChIKey is IQWIQURCMLANFO-PWDXOMFYSA-N. The full InChI is InChI=1S/C25H33BrO5/c1-14-8-21(23(26)15(2)6-7-22-24(4,5)31-22)30-25(11-14)12-17(13-27)18-10-19(28)16(3)9-20(18)29-25/h9,11-12,18,20-23,27H,2,6-8,10,13H2,1,3-5H3/t18-,20-,21+,22?,23+,25-/m1/s1.
What are the key properties of (2S,4'aR,6R,8'aR)-2-[(1S)-1-bromo-4-(3,3-dimethyloxiran-2-yl)-2-methylidenebutyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
(2S,4'aR,6R,8'aR)-2-[(1S)-1-bromo-4-(3,3-dimethyloxiran-2-yl)-2-methylidenebutyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one has a molecular weight of 493.44 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4'aR,6R,8'aR)-2-[(1S)-1-bromo-4-(3,3-dimethyloxiran-2-yl)-2-methylidenebutyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one is sourced from PubChem (CID 91666688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).